Cas no 31416-98-5 (Adenosine 5'-(trihydrogen diphosphate), 3'-(dihydrogen phosphate), P'-[(3S)-3-hydroxy-4-[[3-[(2-mercaptoethyl)amino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] ester (9CI))
31416-98-5 structure
Product Name:Adenosine 5'-(trihydrogen diphosphate), 3'-(dihydrogen phosphate), P'-[(3S)-3-hydroxy-4-[[3-[(2-mercaptoethyl)amino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] ester (9CI)
CAS No:31416-98-5
MF:C21H36N7O16P3S
MW:767.534126281738
CID:312164
PubChem ID:317
Update Time:2025-04-19
Adenosine 5'-(trihydrogen diphosphate), 3'-(dihydrogen phosphate), P'-[(3S)-3-hydroxy-4-[[3-[(2-mercaptoethyl)amino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] ester (9CI) Chemical and Physical Properties
Names and Identifiers
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- Adenosine5'-(trihydrogen diphosphate), 3'-(dihydrogen phosphate),P'-[(3S)-3-hydroxy-4-[[3-[(2-mercaptoethyl)amino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl]ester (9CI)
- [[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] hydrogen phosphate
- AC1L18YY
- Coenzyme-?A hydrate
- NSC20274
- NSC-20274
- S00343a
- Adenosine, 3'-(dihydrogen phosphate) 5'-(trihydrogen pyrophosphate), 5'→4-ester with L-2,4-dihydroxy-N-[2-[(2-mercaptoethyl)carbamoyl]ethyl]-3,3-dimethylbutyramide (8CI)
- L-Coenzyme A
- NSC 20274
- SY225369
- FT-0629029
- NS00013541
- 4-(((((((2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl)methoxy)(hydroxy)phosphoryl)oxy)(hydroxy)phosphoryl)oxy)-2-hydroxy-N-((Z)-3-hydroxy-3-((2-mercaptoethyl)imino)propyl)-3,3-dimethylbutanimidic acid
- SCHEMBL26753
- [5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methyl 3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-sulfanylethyl)amino]propyl}amino)butyl dihydrogen diphosphate (non-preferred name)
- MFCD00065465
- 85-61-0
- 31416-98-5
- FT-0624024
- DTXSID00859136
- 85-61-0(anhydrous)
- Adenosine 5'-(trihydrogen diphosphate), 3'-(dihydrogen phosphate), P'-[(3S)-3-hydroxy-4-[[3-[(2-mercaptoethyl)amino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] ester (9CI)
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- Inchi: 1S/C21H36N7O16P3S/c1-21(2,16(31)19(32)24-4-3-12(29)23-5-6-48)8-41-47(38,39)44-46(36,37)40-7-11-15(43-45(33,34)35)14(30)20(42-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-31,48H,3-8H2,1-2H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35)
- InChI Key: RGJOEKWQDUBAIZ-UHFFFAOYSA-N
- SMILES: SCCNC(CCNC(C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(N2C=NC3C(N)=NC=NC2=3)O1)O)OP(=O)(O)O)O)=O)=O
Computed Properties
- Exact Mass: 767.115208
- Monoisotopic Mass: 767.115208
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 10
- Hydrogen Bond Acceptor Count: 17
- Heavy Atom Count: 48
- Rotatable Bond Count: 18
- Complexity: 1270
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 5
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: _5.8
- Topological Polar Surface Area: 348
Experimental Properties
- Density: 1.96
- Boiling Point: °Cat760mmHg
- Flash Point: °C
- PSA: 414.79000
- LogP: -0.30230
Adenosine 5'-(trihydrogen diphosphate), 3'-(dihydrogen phosphate), P'-[(3S)-3-hydroxy-4-[[3-[(2-mercaptoethyl)amino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] ester (9CI) Related Literature
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1. Fatty acid eutectic mixtures and derivatives from non-edible animal fat as phase change materials?Pau Gallart-Sirvent,Marc Martín,Gemma Villorbina,Mercè Balcells,Aran Solé,Luisa F. Cabeza,Ramon Canela-Garayoa RSC Adv., 2017,7, 24133-24139
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Eléonore Resongles,Corinne Casiot,Fran?oise Elbaz-Poulichet,Rémi Freydier,Odile Bruneel,Christine Piot,Sophie Delpoux,Aurélie Volant,Angélique Desoeuvre Environ. Sci.: Processes Impacts, 2013,15, 1536-1544
-
Dan Yang,Yanping Zhou,Xianhong Rui,Jixin Zhu,Ziyang Lu,Eileen Fong,Qingyu Yan RSC Adv., 2013,3, 14960-14962
-
Long Deng,Qian Zou,Biao Liu,Wenhui Ye,Chengfei Zhuo,Li Chen,Ze-Yuan Deng,Ya-Wei Fan,Jing Li Food Funct., 2018,9, 4234-4245
31416-98-5 (Adenosine 5'-(trihydrogen diphosphate), 3'-(dihydrogen phosphate), P'-[(3S)-3-hydroxy-4-[[3-[(2-mercaptoethyl)amino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] ester (9CI)) Related Products
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