2-amino-9-[(1S,6R,8R,9S,14R,16R,17S,18S)-16-(2-amino-6-oxo-1H-purin-9-yl)-17,18-difluoro-11-hydroxy-3-oxo-3-sulfanyl-11-sulfanylidene-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]-1H-purin-6-one

C20H22F2N10O10P2S2 — CID 140895681

About 2-amino-9-[(1S,6R,8R,9S,14R,16R,17S,18S)-16-(2-amino-6-oxo-1H-purin-9-yl)-17,18-difluoro-11-hydroxy-3-oxo-3-sulfanyl-11-sulfanylidene-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]-1H-purin-6-one

2-amino-9-[(1S,6R,8R,9S,14R,16R,17S,18S)-16-(2-amino-6-oxo-1H-purin-9-yl)-17,18-difluoro-11-hydroxy-3-oxo-3-sulfanyl-11-sulfanylidene-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]-1H-purin-6-one (PubChem CID 140895681) has the molecular formula C20H22F2N10O10P2S2 and a molecular weight of 726.53 g/mol. Its IUPAC name is 2-amino-9-[(1S,6R,8R,9S,14R,16R,17S,18S)-16-(2-amino-6-oxo-1H-purin-9-yl)-17,18-difluoro-11-hydroxy-3-oxo-3-sulfanyl-11-sulfanylidene-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]-1H-purin-6-one.

Molecular Properties

• Compound Name: 2-amino-9-[(1S,6R,8R,9S,14R,16R,17S,18S)-16-(2-amino-6-oxo-1H-purin-9-yl)-17,18-difluoro-11-hydroxy-3-oxo-3-sulfanyl-11-sulfanylidene-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]-1H-purin-6-one
• PubChem CID: 140895681
• Molecular Formula: C20H22F2N10O10P2S2
• Molecular Weight: 726.53 g/mol
• Exact Mass: 726.04
• IUPAC Name: 2-amino-9-[(1S,6R,8R,9S,14R,16R,17S,18S)-16-(2-amino-6-oxo-1H-purin-9-yl)-17,18-difluoro-11-hydroxy-3-oxo-3-sulfanyl-11-sulfanylidene-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-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](COP(=O)(S)O[C@@H]2[C@H]3F)O[C@H]4n2cnc3c(=O)[nH]c(N)nc32)c(=O)[nH]1
• InChI: InChI=1S/C20H22F2N10O10P2S2/c21-7-5-1-37-43(35,45)41-12-8(22)6(40-18(12)32-4-26-10-14(32)28-20(24)30-16(10)34)2-38-44(36,46)42-11(7)17(39-5)31-3-25-9-13(31)27-19(23)29-15(9)33/h3-8,11-12,17-18H,1-2H2,(H,35,45)(H,36,46)(H3,23,27,29,33)(H3,24,28,30,34)/t5-,6-,7+,8+,11-,12-,17-,18-,43?,44?/m1/s1
• InChIKey: AJDZLPRSJHTUSW-KRYRIAQDSA-N
• XLogP: -0.04
• TPSA: 271.86 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 2
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	726.53
LogP ≤ 5	-0.04
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

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,14R,16R,17S,18S)-16-(2-amino-6-oxo-1H-purin-9-yl)-17,18-difluoro-11-hydroxy-3-oxo-3-sulfanyl-11-sulfanylidene-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]-1H-purin-6-one?

The IUPAC name of 2-amino-9-[(1S,6R,8R,9S,14R,16R,17S,18S)-16-(2-amino-6-oxo-1H-purin-9-yl)-17,18-difluoro-11-hydroxy-3-oxo-3-sulfanyl-11-sulfanylidene-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]-1H-purin-6-one (CID 140895681) is 2-amino-9-[(1S,6R,8R,9S,14R,16R,17S,18S)-16-(2-amino-6-oxo-1H-purin-9-yl)-17,18-difluoro-11-hydroxy-3-oxo-3-sulfanyl-11-sulfanylidene-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]-1H-purin-6-one.

What is the SMILES notation for 2-amino-9-[(1S,6R,8R,9S,14R,16R,17S,18S)-16-(2-amino-6-oxo-1H-purin-9-yl)-17,18-difluoro-11-hydroxy-3-oxo-3-sulfanyl-11-sulfanylidene-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]-1H-purin-6-one?

The canonical SMILES for 2-amino-9-[(1S,6R,8R,9S,14R,16R,17S,18S)-16-(2-amino-6-oxo-1H-purin-9-yl)-17,18-difluoro-11-hydroxy-3-oxo-3-sulfanyl-11-sulfanylidene-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-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](COP(=O)(S)O[C@@H]2[C@H]3F)O[C@H]4n2cnc3c(=O)[nH]c(N)nc32)c(=O)[nH]1.

What is the InChIKey of 2-amino-9-[(1S,6R,8R,9S,14R,16R,17S,18S)-16-(2-amino-6-oxo-1H-purin-9-yl)-17,18-difluoro-11-hydroxy-3-oxo-3-sulfanyl-11-sulfanylidene-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]-1H-purin-6-one?

The InChIKey is AJDZLPRSJHTUSW-KRYRIAQDSA-N. The full InChI is InChI=1S/C20H22F2N10O10P2S2/c21-7-5-1-37-43(35,45)41-12-8(22)6(40-18(12)32-4-26-10-14(32)28-20(24)30-16(10)34)2-38-44(36,46)42-11(7)17(39-5)31-3-25-9-13(31)27-19(23)29-15(9)33/h3-8,11-12,17-18H,1-2H2,(H,35,45)(H,36,46)(H3,23,27,29,33)(H3,24,28,30,34)/t5-,6-,7+,8+,11-,12-,17-,18-,43?,44?/m1/s1.

What are the key properties of 2-amino-9-[(1S,6R,8R,9S,14R,16R,17S,18S)-16-(2-amino-6-oxo-1H-purin-9-yl)-17,18-difluoro-11-hydroxy-3-oxo-3-sulfanyl-11-sulfanylidene-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]-1H-purin-6-one?

2-amino-9-[(1S,6R,8R,9S,14R,16R,17S,18S)-16-(2-amino-6-oxo-1H-purin-9-yl)-17,18-difluoro-11-hydroxy-3-oxo-3-sulfanyl-11-sulfanylidene-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]-1H-purin-6-one has a molecular weight of 726.53 g/mol, XLogP of -0.04, 2 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[(1S,6R,8R,9S,14R,16R,17S,18S)-16-(2-amino-6-oxo-1H-purin-9-yl)-17,18-difluoro-11-hydroxy-3-oxo-3-sulfanyl-11-sulfanylidene-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]-1H-purin-6-one is sourced from PubChem (CID 140895681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).