2-amino-9-[(1S,6R,8R,9S,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-9,18-difluoro-3-hydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5-phospha-12-phosphoniatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one

C20H21F2N10O8P2S2+ — CID 171612227

About 2-amino-9-[(1S,6R,8R,9S,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-9,18-difluoro-3-hydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5-phospha-12-phosphoniatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one

2-amino-9-[(1S,6R,8R,9S,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-9,18-difluoro-3-hydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5-phospha-12-phosphoniatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one (PubChem CID 171612227) has the molecular formula C20H21F2N10O8P2S2+ and a molecular weight of 693.53 g/mol. Its IUPAC name is 2-amino-9-[(1S,6R,8R,9S,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-9,18-difluoro-3-hydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5-phospha-12-phosphoniatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one.

Molecular Properties

• Compound Name: 2-amino-9-[(1S,6R,8R,9S,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-9,18-difluoro-3-hydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5-phospha-12-phosphoniatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one
• PubChem CID: 171612227
• Molecular Formula: C20H21F2N10O8P2S2+
• Molecular Weight: 693.53 g/mol
• Exact Mass: 693.04
• IUPAC Name: 2-amino-9-[(1S,6R,8R,9S,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-9,18-difluoro-3-hydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5-phospha-12-phosphoniatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one
• SMILES: Nc1nc2c(ncn2[C@@H]2O[C@@H]3CO[P+](=S)O[C@H]4[C@H](F)[C@H](n5cnc6c(N)ncnc65)O[C@@H]4COP(O)(=S)O[C@@H]2[C@@H]3F)c(=O)[nH]1
• InChI: InChI=1S/C20H20F2N10O8P2S2/c21-8-6-1-35-41(43)39-12-7(38-18(9(12)22)31-4-27-10-14(23)25-3-26-15(10)31)2-36-42(34,44)40-13(8)19(37-6)32-5-28-11-16(32)29-20(24)30-17(11)33/h3-9,12-13,18-19H,1-2H2,(H5-,23,24,25,26,29,30,33,34,44)/p+1/t6-,7-,8-,9+,12-,13-,18-,19-,42?/m1/s1
• InChIKey: NIZYEZQJKXTEMO-CRQKQIBOSA-O
• XLogP: 0.40
• TPSA: 234.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 2
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.53
LogP ≤ 5	0.40
H-Bond Donors ≤ 5	4
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 2-amino-9-[(1S,6R,8R,9S,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-9,18-difluoro-3-hydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5-phospha-12-phosphoniatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one?

The IUPAC name of 2-amino-9-[(1S,6R,8R,9S,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-9,18-difluoro-3-hydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5-phospha-12-phosphoniatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one (CID 171612227) is 2-amino-9-[(1S,6R,8R,9S,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-9,18-difluoro-3-hydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5-phospha-12-phosphoniatricyclo[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,15R,17R,18R)-8-(6-aminopurin-9-yl)-9,18-difluoro-3-hydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5-phospha-12-phosphoniatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one?

The canonical SMILES for 2-amino-9-[(1S,6R,8R,9S,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-9,18-difluoro-3-hydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5-phospha-12-phosphoniatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one is Nc1nc2c(ncn2[C@@H]2O[C@@H]3CO[P+](=S)O[C@H]4[C@H](F)[C@H](n5cnc6c(N)ncnc65)O[C@@H]4COP(O)(=S)O[C@@H]2[C@@H]3F)c(=O)[nH]1.

What is the InChIKey of 2-amino-9-[(1S,6R,8R,9S,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-9,18-difluoro-3-hydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5-phospha-12-phosphoniatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one?

The InChIKey is NIZYEZQJKXTEMO-CRQKQIBOSA-O. The full InChI is InChI=1S/C20H20F2N10O8P2S2/c21-8-6-1-35-41(43)39-12-7(38-18(9(12)22)31-4-27-10-14(23)25-3-26-15(10)31)2-36-42(34,44)40-13(8)19(37-6)32-5-28-11-16(32)29-20(24)30-17(11)33/h3-9,12-13,18-19H,1-2H2,(H5-,23,24,25,26,29,30,33,34,44)/p+1/t6-,7-,8-,9+,12-,13-,18-,19-,42?/m1/s1.

What are the key properties of 2-amino-9-[(1S,6R,8R,9S,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-9,18-difluoro-3-hydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5-phospha-12-phosphoniatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one?

2-amino-9-[(1S,6R,8R,9S,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-9,18-difluoro-3-hydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5-phospha-12-phosphoniatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one has a molecular weight of 693.53 g/mol, XLogP of 0.40, 2 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[(1S,6R,8R,9S,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-9,18-difluoro-3-hydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5-phospha-12-phosphoniatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one is sourced from PubChem (CID 171612227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).