2-amino-9-[[(6S)-13-(6-aminopurin-9-yl)-14-fluoro-8-hydroxy-4-methyl-8-oxo-2,7,9,12-tetraoxa-8λ5-phosphabicyclo[9.3.0]tetradecan-6-yl]-hydroxymethyl]-1H-purin-6-one

C21H26FN10O8P — CID 137149039

About 2-amino-9-[[(6S)-13-(6-aminopurin-9-yl)-14-fluoro-8-hydroxy-4-methyl-8-oxo-2,7,9,12-tetraoxa-8λ5-phosphabicyclo[9.3.0]tetradecan-6-yl]-hydroxymethyl]-1H-purin-6-one

2-amino-9-[[(6S)-13-(6-aminopurin-9-yl)-14-fluoro-8-hydroxy-4-methyl-8-oxo-2,7,9,12-tetraoxa-8λ5-phosphabicyclo[9.3.0]tetradecan-6-yl]-hydroxymethyl]-1H-purin-6-one (PubChem CID 137149039) has the molecular formula C21H26FN10O8P and a molecular weight of 596.47 g/mol. Its IUPAC name is 2-amino-9-[[(6S)-13-(6-aminopurin-9-yl)-14-fluoro-8-hydroxy-4-methyl-8-oxo-2,7,9,12-tetraoxa-8λ5-phosphabicyclo[9.3.0]tetradecan-6-yl]-hydroxymethyl]-1H-purin-6-one.

Molecular Properties

• Compound Name: 2-amino-9-[[(6S)-13-(6-aminopurin-9-yl)-14-fluoro-8-hydroxy-4-methyl-8-oxo-2,7,9,12-tetraoxa-8λ5-phosphabicyclo[9.3.0]tetradecan-6-yl]-hydroxymethyl]-1H-purin-6-one
• PubChem CID: 137149039
• Molecular Formula: C21H26FN10O8P
• Molecular Weight: 596.47 g/mol
• Exact Mass: 596.17
• IUPAC Name: 2-amino-9-[[(6S)-13-(6-aminopurin-9-yl)-14-fluoro-8-hydroxy-4-methyl-8-oxo-2,7,9,12-tetraoxa-8λ5-phosphabicyclo[9.3.0]tetradecan-6-yl]-hydroxymethyl]-1H-purin-6-one
• SMILES: CC1COC2C(COP(=O)(O)O[C@H](C(O)n3cnc4c(=O)[nH]c(N)nc43)C1)OC(n1cnc3c(N)ncnc31)C2F
• InChI: InChI=1S/C21H26FN10O8P/c1-8-2-9(19(34)31-6-28-13-17(31)29-21(24)30-18(13)33)40-41(35,36)38-4-10-14(37-3-8)11(22)20(39-10)32-7-27-12-15(23)25-5-26-16(12)32/h5-11,14,19-20,34H,2-4H2,1H3,(H,35,36)(H2,23,25,26)(H3,24,29,30,33)/t8?,9-,10?,11?,14?,19?,20?/m0/s1
• InChIKey: OFPIQENWCCGDAR-TVNGKLFASA-N
• XLogP: -0.22
• TPSA: 253.66 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.47
LogP ≤ 5	-0.22
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[[(6S)-13-(6-aminopurin-9-yl)-14-fluoro-8-hydroxy-4-methyl-8-oxo-2,7,9,12-tetraoxa-8λ5-phosphabicyclo[9.3.0]tetradecan-6-yl]-hydroxymethyl]-1H-purin-6-one?

The IUPAC name of 2-amino-9-[[(6S)-13-(6-aminopurin-9-yl)-14-fluoro-8-hydroxy-4-methyl-8-oxo-2,7,9,12-tetraoxa-8λ5-phosphabicyclo[9.3.0]tetradecan-6-yl]-hydroxymethyl]-1H-purin-6-one (CID 137149039) is 2-amino-9-[[(6S)-13-(6-aminopurin-9-yl)-14-fluoro-8-hydroxy-4-methyl-8-oxo-2,7,9,12-tetraoxa-8λ5-phosphabicyclo[9.3.0]tetradecan-6-yl]-hydroxymethyl]-1H-purin-6-one.

What is the SMILES notation for 2-amino-9-[[(6S)-13-(6-aminopurin-9-yl)-14-fluoro-8-hydroxy-4-methyl-8-oxo-2,7,9,12-tetraoxa-8λ5-phosphabicyclo[9.3.0]tetradecan-6-yl]-hydroxymethyl]-1H-purin-6-one?

The canonical SMILES for 2-amino-9-[[(6S)-13-(6-aminopurin-9-yl)-14-fluoro-8-hydroxy-4-methyl-8-oxo-2,7,9,12-tetraoxa-8λ5-phosphabicyclo[9.3.0]tetradecan-6-yl]-hydroxymethyl]-1H-purin-6-one is CC1COC2C(COP(=O)(O)O[C@H](C(O)n3cnc4c(=O)[nH]c(N)nc43)C1)OC(n1cnc3c(N)ncnc31)C2F.

What is the InChIKey of 2-amino-9-[[(6S)-13-(6-aminopurin-9-yl)-14-fluoro-8-hydroxy-4-methyl-8-oxo-2,7,9,12-tetraoxa-8λ5-phosphabicyclo[9.3.0]tetradecan-6-yl]-hydroxymethyl]-1H-purin-6-one?

The InChIKey is OFPIQENWCCGDAR-TVNGKLFASA-N. The full InChI is InChI=1S/C21H26FN10O8P/c1-8-2-9(19(34)31-6-28-13-17(31)29-21(24)30-18(13)33)40-41(35,36)38-4-10-14(37-3-8)11(22)20(39-10)32-7-27-12-15(23)25-5-26-16(12)32/h5-11,14,19-20,34H,2-4H2,1H3,(H,35,36)(H2,23,25,26)(H3,24,29,30,33)/t8?,9-,10?,11?,14?,19?,20?/m0/s1.

What are the key properties of 2-amino-9-[[(6S)-13-(6-aminopurin-9-yl)-14-fluoro-8-hydroxy-4-methyl-8-oxo-2,7,9,12-tetraoxa-8λ5-phosphabicyclo[9.3.0]tetradecan-6-yl]-hydroxymethyl]-1H-purin-6-one?

2-amino-9-[[(6S)-13-(6-aminopurin-9-yl)-14-fluoro-8-hydroxy-4-methyl-8-oxo-2,7,9,12-tetraoxa-8λ5-phosphabicyclo[9.3.0]tetradecan-6-yl]-hydroxymethyl]-1H-purin-6-one has a molecular weight of 596.47 g/mol, XLogP of -0.22, 3 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[[(6S)-13-(6-aminopurin-9-yl)-14-fluoro-8-hydroxy-4-methyl-8-oxo-2,7,9,12-tetraoxa-8λ5-phosphabicyclo[9.3.0]tetradecan-6-yl]-hydroxymethyl]-1H-purin-6-one is sourced from PubChem (CID 137149039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).