9-[(1S,5R,6S,7R,9R,14S,15R,17R)-7-(6-aminopurin-9-yl)-6-fluoro-12,17-dihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,8,11,13-pentaoxa-3λ5,12λ5-diphosphatricyclo[12.2.1.05,9]heptadecan-15-yl]-5H-purin-6-one

C20H22FN9O9P2S2 — CID 156907655

About 9-[(1S,5R,6S,7R,9R,14S,15R,17R)-7-(6-aminopurin-9-yl)-6-fluoro-12,17-dihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,8,11,13-pentaoxa-3λ5,12λ5-diphosphatricyclo[12.2.1.05,9]heptadecan-15-yl]-5H-purin-6-one

9-[(1S,5R,6S,7R,9R,14S,15R,17R)-7-(6-aminopurin-9-yl)-6-fluoro-12,17-dihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,8,11,13-pentaoxa-3λ5,12λ5-diphosphatricyclo[12.2.1.05,9]heptadecan-15-yl]-5H-purin-6-one (PubChem CID 156907655) has the molecular formula C20H22FN9O9P2S2 and a molecular weight of 677.53 g/mol. Its IUPAC name is 9-[(1S,5R,6S,7R,9R,14S,15R,17R)-7-(6-aminopurin-9-yl)-6-fluoro-12,17-dihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,8,11,13-pentaoxa-3λ5,12λ5-diphosphatricyclo[12.2.1.05,9]heptadecan-15-yl]-5H-purin-6-one.

Molecular Properties

• Compound Name: 9-[(1S,5R,6S,7R,9R,14S,15R,17R)-7-(6-aminopurin-9-yl)-6-fluoro-12,17-dihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,8,11,13-pentaoxa-3λ5,12λ5-diphosphatricyclo[12.2.1.05,9]heptadecan-15-yl]-5H-purin-6-one
• PubChem CID: 156907655
• Molecular Formula: C20H22FN9O9P2S2
• Molecular Weight: 677.53 g/mol
• Exact Mass: 677.04
• IUPAC Name: 9-[(1S,5R,6S,7R,9R,14S,15R,17R)-7-(6-aminopurin-9-yl)-6-fluoro-12,17-dihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,8,11,13-pentaoxa-3λ5,12λ5-diphosphatricyclo[12.2.1.05,9]heptadecan-15-yl]-5H-purin-6-one
• SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(O)(=S)O[C@@H]3[C@H](O)[C@H](C[C@H]3N3C=NC4C(=O)N=CN=C43)OP(=O)(S)O[C@H]2[C@@H]1F
• InChI: InChI=1S/C20H22FN9O9P2S2/c21-10-15-9(36-20(10)30-6-27-11-16(22)23-3-24-17(11)30)2-35-40(33,42)38-14-7(1-8(13(14)31)37-41(34,43)39-15)29-5-28-12-18(29)25-4-26-19(12)32/h3-10,12-15,20,31H,1-2H2,(H,33,42)(H,34,43)(H2,22,23,24)/t7-,8+,9-,10+,12?,13-,14+,15-,20-,40?,41?/m1/s1
• InChIKey: RXZSKDBSHIHNOK-ZIJBZOQBSA-N
• XLogP: -0.10
• TPSA: 230.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 2
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.53
LogP ≤ 5	-0.10
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-[(1S,5R,6S,7R,9R,14S,15R,17R)-7-(6-aminopurin-9-yl)-6-fluoro-12,17-dihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,8,11,13-pentaoxa-3λ5,12λ5-diphosphatricyclo[12.2.1.05,9]heptadecan-15-yl]-5H-purin-6-one?

The IUPAC name of 9-[(1S,5R,6S,7R,9R,14S,15R,17R)-7-(6-aminopurin-9-yl)-6-fluoro-12,17-dihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,8,11,13-pentaoxa-3λ5,12λ5-diphosphatricyclo[12.2.1.05,9]heptadecan-15-yl]-5H-purin-6-one (CID 156907655) is 9-[(1S,5R,6S,7R,9R,14S,15R,17R)-7-(6-aminopurin-9-yl)-6-fluoro-12,17-dihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,8,11,13-pentaoxa-3λ5,12λ5-diphosphatricyclo[12.2.1.05,9]heptadecan-15-yl]-5H-purin-6-one.

What is the SMILES notation for 9-[(1S,5R,6S,7R,9R,14S,15R,17R)-7-(6-aminopurin-9-yl)-6-fluoro-12,17-dihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,8,11,13-pentaoxa-3λ5,12λ5-diphosphatricyclo[12.2.1.05,9]heptadecan-15-yl]-5H-purin-6-one?

The canonical SMILES for 9-[(1S,5R,6S,7R,9R,14S,15R,17R)-7-(6-aminopurin-9-yl)-6-fluoro-12,17-dihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,8,11,13-pentaoxa-3λ5,12λ5-diphosphatricyclo[12.2.1.05,9]heptadecan-15-yl]-5H-purin-6-one is Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(O)(=S)O[C@@H]3[C@H](O)[C@H](C[C@H]3N3C=NC4C(=O)N=CN=C43)OP(=O)(S)O[C@H]2[C@@H]1F.

What is the InChIKey of 9-[(1S,5R,6S,7R,9R,14S,15R,17R)-7-(6-aminopurin-9-yl)-6-fluoro-12,17-dihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,8,11,13-pentaoxa-3λ5,12λ5-diphosphatricyclo[12.2.1.05,9]heptadecan-15-yl]-5H-purin-6-one?

The InChIKey is RXZSKDBSHIHNOK-ZIJBZOQBSA-N. The full InChI is InChI=1S/C20H22FN9O9P2S2/c21-10-15-9(36-20(10)30-6-27-11-16(22)23-3-24-17(11)30)2-35-40(33,42)38-14-7(1-8(13(14)31)37-41(34,43)39-15)29-5-28-12-18(29)25-4-26-19(12)32/h3-10,12-15,20,31H,1-2H2,(H,33,42)(H,34,43)(H2,22,23,24)/t7-,8+,9-,10+,12?,13-,14+,15-,20-,40?,41?/m1/s1.

What are the key properties of 9-[(1S,5R,6S,7R,9R,14S,15R,17R)-7-(6-aminopurin-9-yl)-6-fluoro-12,17-dihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,8,11,13-pentaoxa-3λ5,12λ5-diphosphatricyclo[12.2.1.05,9]heptadecan-15-yl]-5H-purin-6-one?

9-[(1S,5R,6S,7R,9R,14S,15R,17R)-7-(6-aminopurin-9-yl)-6-fluoro-12,17-dihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,8,11,13-pentaoxa-3λ5,12λ5-diphosphatricyclo[12.2.1.05,9]heptadecan-15-yl]-5H-purin-6-one has a molecular weight of 677.53 g/mol, XLogP of -0.10, 2 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(1S,5R,6S,7R,9R,14S,15R,17R)-7-(6-aminopurin-9-yl)-6-fluoro-12,17-dihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,8,11,13-pentaoxa-3λ5,12λ5-diphosphatricyclo[12.2.1.05,9]heptadecan-15-yl]-5H-purin-6-one is sourced from PubChem (CID 156907655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).