Cas no 34793-09-4 (2-amino-9-[3,5-O-(1-methylethylidene)pentofuranosyl]-3,9-dihydro-6H-purin-6-one)
34793-09-4 structure
Product Name:2-amino-9-[3,5-O-(1-methylethylidene)pentofuranosyl]-3,9-dihydro-6H-purin-6-one
CAS No:34793-09-4
MF:C13H17N5O5
MW:323.304582357407
CID:882751
PubChem ID:135478876
Update Time:2025-04-19
2-amino-9-[3,5-O-(1-methylethylidene)pentofuranosyl]-3,9-dihydro-6H-purin-6-one Chemical and Physical Properties
Names and Identifiers
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- 2-amino-9-[3,5-O-(1-methylethylidene)pentofuranosyl]-3,9-dihydro-6H-purin-6-one
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- Inchi: 1S/C13H17N5O5/c1-13(2)21-3-5-8(23-13)7(19)11(22-5)18-4-15-6-9(18)16-12(14)17-10(6)20/h4-5,7-8,11,19H,3H2,1-2H3,(H3,14,16,17,20)
- InChI Key: VDVHAPVSQCJZHA-UHFFFAOYSA-N
- SMILES: O1C(C(C2C1COC(C)(C)O2)O)N1C=NC2C(NC(N)=NC1=2)=O
Computed Properties
- Exact Mass: 323.12311
- Monoisotopic Mass: 323.122969
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 3
- Hydrogen Bond Acceptor Count: 5
- Heavy Atom Count: 23
- Rotatable Bond Count: 1
- Complexity: 555
- 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
- Topological Polar Surface Area: 133
- XLogP3: -1.7
Experimental Properties
- Density: 1.93
- Boiling Point: 666.3°C at 760 mmHg
- Flash Point: 356.8°C
- Refractive Index: 1.828
- PSA: 133.22
- LogP: -0.30720
2-amino-9-[3,5-O-(1-methylethylidene)pentofuranosyl]-3,9-dihydro-6H-purin-6-one Related Literature
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Huiying Xu,Lu Zheng,Yu Zhou,Bang-Ce Ye Analyst, 2021,146, 5542-5549
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Supaporn Sawadjoon,Joseph S. M. Samec Org. Biomol. Chem., 2011,9, 2548-2554
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Suji Lee,Min Su Han Chem. Commun., 2021,57, 9450-9453
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