3-[(1R,6R,8R,9S,10R,15S,17R)-17-(2-amino-6-oxo-1H-purin-9-yl)-9-fluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]-6H-triazolo[4,5-d]pyrimidin-7-one

C19H21FN10O10P2S2 — CID 160682043

About 3-[(1R,6R,8R,9S,10R,15S,17R)-17-(2-amino-6-oxo-1H-purin-9-yl)-9-fluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]-6H-triazolo[4,5-d]pyrimidin-7-one

3-[(1R,6R,8R,9S,10R,15S,17R)-17-(2-amino-6-oxo-1H-purin-9-yl)-9-fluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]-6H-triazolo[4,5-d]pyrimidin-7-one (PubChem CID 160682043) has the molecular formula C19H21FN10O10P2S2 and a molecular weight of 694.52 g/mol. Its IUPAC name is 3-[(1R,6R,8R,9S,10R,15S,17R)-17-(2-amino-6-oxo-1H-purin-9-yl)-9-fluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]-6H-triazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 3-[(1R,6R,8R,9S,10R,15S,17R)-17-(2-amino-6-oxo-1H-purin-9-yl)-9-fluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
• PubChem CID: 160682043
• Molecular Formula: C19H21FN10O10P2S2
• Molecular Weight: 694.52 g/mol
• Exact Mass: 694.03
• IUPAC Name: 3-[(1R,6R,8R,9S,10R,15S,17R)-17-(2-amino-6-oxo-1H-purin-9-yl)-9-fluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
• SMILES: Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(O)(=S)O[C@H]4[C@H](F)[C@H](n5nnc6c(=O)[nH]cnc65)O[C@@H]4COP(O)(=S)O[C@@H]2C3)c(=O)[nH]1
• InChI: InChI=1S/C19H21FN10O10P2S2/c20-9-12-8(38-18(9)30-13-11(27-28-30)15(31)23-4-22-13)3-36-41(33,43)39-7-1-6(2-35-42(34,44)40-12)37-17(7)29-5-24-10-14(29)25-19(21)26-16(10)32/h4-9,12,17-18H,1-3H2,(H,33,43)(H,34,44)(H,22,23,31)(H3,21,25,26,32)/t6-,7+,8+,9-,12+,17+,18+,41?,42?/m0/s1
• InChIKey: ZBEMERBGUFRXOE-JNIWZXAWSA-N
• XLogP: -1.00
• TPSA: 261.89 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 2
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.52
LogP ≤ 5	-1.00
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,6R,8R,9S,10R,15S,17R)-17-(2-amino-6-oxo-1H-purin-9-yl)-9-fluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?

The IUPAC name of 3-[(1R,6R,8R,9S,10R,15S,17R)-17-(2-amino-6-oxo-1H-purin-9-yl)-9-fluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]-6H-triazolo[4,5-d]pyrimidin-7-one (CID 160682043) is 3-[(1R,6R,8R,9S,10R,15S,17R)-17-(2-amino-6-oxo-1H-purin-9-yl)-9-fluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]-6H-triazolo[4,5-d]pyrimidin-7-one.

What is the SMILES notation for 3-[(1R,6R,8R,9S,10R,15S,17R)-17-(2-amino-6-oxo-1H-purin-9-yl)-9-fluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?

The canonical SMILES for 3-[(1R,6R,8R,9S,10R,15S,17R)-17-(2-amino-6-oxo-1H-purin-9-yl)-9-fluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]-6H-triazolo[4,5-d]pyrimidin-7-one is Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(O)(=S)O[C@H]4[C@H](F)[C@H](n5nnc6c(=O)[nH]cnc65)O[C@@H]4COP(O)(=S)O[C@@H]2C3)c(=O)[nH]1.

What is the InChIKey of 3-[(1R,6R,8R,9S,10R,15S,17R)-17-(2-amino-6-oxo-1H-purin-9-yl)-9-fluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?

The InChIKey is ZBEMERBGUFRXOE-JNIWZXAWSA-N. The full InChI is InChI=1S/C19H21FN10O10P2S2/c20-9-12-8(38-18(9)30-13-11(27-28-30)15(31)23-4-22-13)3-36-41(33,43)39-7-1-6(2-35-42(34,44)40-12)37-17(7)29-5-24-10-14(29)25-19(21)26-16(10)32/h4-9,12,17-18H,1-3H2,(H,33,43)(H,34,44)(H,22,23,31)(H3,21,25,26,32)/t6-,7+,8+,9-,12+,17+,18+,41?,42?/m0/s1.

What are the key properties of 3-[(1R,6R,8R,9S,10R,15S,17R)-17-(2-amino-6-oxo-1H-purin-9-yl)-9-fluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?

3-[(1R,6R,8R,9S,10R,15S,17R)-17-(2-amino-6-oxo-1H-purin-9-yl)-9-fluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]-6H-triazolo[4,5-d]pyrimidin-7-one has a molecular weight of 694.52 g/mol, XLogP of -1.00, 2 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1R,6R,8R,9S,10R,15S,17R)-17-(2-amino-6-oxo-1H-purin-9-yl)-9-fluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]-6H-triazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 160682043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).