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

C19H22FN11O9P2S2 — CID 140899325

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

2-amino-9-[(1S,6R,8R,9S,10R,15S,17R)-8-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-9-fluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one (PubChem CID 140899325) has the molecular formula C19H22FN11O9P2S2 and a molecular weight of 693.53 g/mol. Its IUPAC name is 2-amino-9-[(1S,6R,8R,9S,10R,15S,17R)-8-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-9-fluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one.

Molecular Properties

• Compound Name: 2-amino-9-[(1S,6R,8R,9S,10R,15S,17R)-8-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-9-fluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one
• PubChem CID: 140899325
• Molecular Formula: C19H22FN11O9P2S2
• Molecular Weight: 693.53 g/mol
• Exact Mass: 693.05
• IUPAC Name: 2-amino-9-[(1S,6R,8R,9S,10R,15S,17R)-8-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-9-fluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one
• SMILES: Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(S)O[C@H]4[C@H](F)[C@H](n5nnc6c(N)ncnc65)O[C@@H]4COP(O)(=S)O[C@H]2C3)c(=O)[nH]1
• InChI: InChI=1S/C19H22FN11O9P2S2/c20-9-12-8(38-18(9)31-14-10(28-29-31)13(21)23-4-24-14)3-36-41(33,43)39-7-1-6(2-35-42(34,44)40-12)37-17(7)30-5-25-11-15(30)26-19(22)27-16(11)32/h4-9,12,17-18H,1-3H2,(H,33,43)(H,34,44)(H2,21,23,24)(H3,22,26,27,32)/t6-,7-,8+,9-,12+,17+,18+,41?,42?/m0/s1
• InChIKey: LFNLBHHHPVICOZ-VSHSQLCRSA-N
• XLogP: 0.11
• TPSA: 264.78 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 2
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.53
LogP ≤ 5	0.11
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	19

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

The IUPAC name of 2-amino-9-[(1S,6R,8R,9S,10R,15S,17R)-8-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-9-fluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one (CID 140899325) is 2-amino-9-[(1S,6R,8R,9S,10R,15S,17R)-8-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-9-fluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one.

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

The canonical SMILES for 2-amino-9-[(1S,6R,8R,9S,10R,15S,17R)-8-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-9-fluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one is Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(S)O[C@H]4[C@H](F)[C@H](n5nnc6c(N)ncnc65)O[C@@H]4COP(O)(=S)O[C@H]2C3)c(=O)[nH]1.

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

The InChIKey is LFNLBHHHPVICOZ-VSHSQLCRSA-N. The full InChI is InChI=1S/C19H22FN11O9P2S2/c20-9-12-8(38-18(9)31-14-10(28-29-31)13(21)23-4-24-14)3-36-41(33,43)39-7-1-6(2-35-42(34,44)40-12)37-17(7)30-5-25-11-15(30)26-19(22)27-16(11)32/h4-9,12,17-18H,1-3H2,(H,33,43)(H,34,44)(H2,21,23,24)(H3,22,26,27,32)/t6-,7-,8+,9-,12+,17+,18+,41?,42?/m0/s1.

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

2-amino-9-[(1S,6R,8R,9S,10R,15S,17R)-8-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-9-fluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one has a molecular weight of 693.53 g/mol, XLogP of 0.11, 2 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[(1S,6R,8R,9S,10R,15S,17R)-8-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-9-fluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one is sourced from PubChem (CID 140899325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).