Cas no 18520-89-3 (9H-Purine-6-thiol, 9-b-D-xylopyranosyl- (8CI))
18520-89-3 structure
Product Name:9H-Purine-6-thiol, 9-b-D-xylopyranosyl- (8CI)
CAS No:18520-89-3
MF:C10H12N4O4S
MW:284.291680335999
CID:195721
PubChem ID:3927371
Update Time:2025-04-19
9H-Purine-6-thiol, 9-b-D-xylopyranosyl- (8CI) Chemical and Physical Properties
Names and Identifiers
-
- 9H-Purine-6-thiol, 9-b-D-xylopyranosyl- (8CI)
- 9-(3,4,5-trihydroxyoxan-2-yl)-3H-purine-6-thione
- AC1MS6T8
- NSC360641
- 9-Pentopyranosyl-9H-purine-6-thiol
- NSC107661
- NSC-107661
- NSC115604
- 2-(6-sulfanylpurin-9-yl)oxane-3,4,5-triol
- DTXSID70939939
- 18520-89-3
- SCHEMBL6671806
- 18520-79-1
- NSC-115604
-
- Inchi: 1S/C10H12N4O4S/c15-4-1-18-10(7(17)6(4)16)14-3-13-5-8(14)11-2-12-9(5)19/h2-4,6-7,10,15-17H,1H2,(H,11,12,19)
- InChI Key: BPIINOQXEGAJIX-UHFFFAOYSA-N
- SMILES: S=C1C2=C(NC=N1)N(C=N2)C1C(C(C(CO1)O)O)O
Computed Properties
- Exact Mass: 284.05806
- Monoisotopic Mass: 284.05792605g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 4
- Hydrogen Bond Acceptor Count: 6
- Heavy Atom Count: 19
- Rotatable Bond Count: 1
- Complexity: 409
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 4
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: -1.2
- Topological Polar Surface Area: 144?2
Experimental Properties
- PSA: 112.13
- LogP: -0.89960
9H-Purine-6-thiol, 9-b-D-xylopyranosyl- (8CI) Related Literature
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J. Zagora,M. Vosla?,L. Schreiberová,I. Schreiber Phys. Chem. Chem. Phys., 2002,4, 1284-1291
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Matthew J. Gaunt,Jinquan Yu,Jonathan B. Spencer Chem. Commun., 2001, 1844-1845
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Alexandre Vimont,Arnaud Travert,Philippe Bazin,Jean-Claude Lavalley,Marco Daturi,Christian Serre,Gérard Férey,Sandrine Bourrelly,Philip L. Llewellyn Chem. Commun., 2007, 3291-3293
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A. B. F. da Silva,K. Capelle Phys. Chem. Chem. Phys., 2009,11, 4564-4569
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