[(3S)-4-(2-amino-6-oxo-1H-purin-9-yl)-3-methylbutyl]phosphonic acid;2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]prop-2-enoxymethylphosphonic acid;[2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]prop-2-enoxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate;[(2S)-3-(2-amino-6-oxo-1H-purin-9-yl)-2-methylpropoxy]methylphosphonic acid;[(2R)-3-(2-amino-6-oxo-1H-purin-9-yl)-2-methylpropoxy]methylphosphonic acid;[3-(2-amino-6-oxo-1H-purin-9-yl)-2-methylpropoxy]methylphosphonic acid;[(2R)-3-(2-amino-6-oxo-1H-purin-9-yl)-2-methylpropyl]sulfanylmethylphosphonic acid

C80H124N35O39P7S — CID 158238317

About [(3S)-4-(2-amino-6-oxo-1H-purin-9-yl)-3-methylbutyl]phosphonic acid;2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]prop-2-enoxymethylphosphonic acid;[2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]prop-2-enoxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate;[(2S)-3-(2-amino-6-oxo-1H-purin-9-yl)-2-methylpropoxy]methylphosphonic acid;[(2R)-3-(2-amino-6-oxo-1H-purin-9-yl)-2-methylpropoxy]methylphosphonic acid;[3-(2-amino-6-oxo-1H-purin-9-yl)-2-methylpropoxy]methylphosphonic acid;[(2R)-3-(2-amino-6-oxo-1H-purin-9-yl)-2-methylpropyl]sulfanylmethylphosphonic acid

[(3S)-4-(2-amino-6-oxo-1H-purin-9-yl)-3-methylbutyl]phosphonic acid;2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]prop-2-enoxymethylphosphonic acid;[2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]prop-2-enoxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate;[(2S)-3-(2-amino-6-oxo-1H-purin-9-yl)-2-methylpropoxy]methylphosphonic acid;[(2R)-3-(2-amino-6-oxo-1H-purin-9-yl)-2-methylpropoxy]methylphosphonic acid;[3-(2-amino-6-oxo-1H-purin-9-yl)-2-methylpropoxy]methylphosphonic acid;[(2R)-3-(2-amino-6-oxo-1H-purin-9-yl)-2-methylpropyl]sulfanylmethylphosphonic acid (PubChem CID 158238317) has the molecular formula C80H124N35O39P7S and a molecular weight of 2448.96 g/mol. Its IUPAC name is [(3S)-4-(2-amino-6-oxo-1H-purin-9-yl)-3-methylbutyl]phosphonic acid;2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]prop-2-enoxymethylphosphonic acid;[2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]prop-2-enoxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate;[(2S)-3-(2-amino-6-oxo-1H-purin-9-yl)-2-methylpropoxy]methylphosphonic acid;[(2R)-3-(2-amino-6-oxo-1H-purin-9-yl)-2-methylpropoxy]methylphosphonic acid;[3-(2-amino-6-oxo-1H-purin-9-yl)-2-methylpropoxy]methylphosphonic acid;[(2R)-3-(2-amino-6-oxo-1H-purin-9-yl)-2-methylpropyl]sulfanylmethylphosphonic acid.

Molecular Properties

• Compound Name: [(3S)-4-(2-amino-6-oxo-1H-purin-9-yl)-3-methylbutyl]phosphonic acid;2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]prop-2-enoxymethylphosphonic acid;[2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]prop-2-enoxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate;[(2S)-3-(2-amino-6-oxo-1H-purin-9-yl)-2-methylpropoxy]methylphosphonic acid;[(2R)-3-(2-amino-6-oxo-1H-purin-9-yl)-2-methylpropoxy]methylphosphonic acid;[3-(2-amino-6-oxo-1H-purin-9-yl)-2-methylpropoxy]methylphosphonic acid;[(2R)-3-(2-amino-6-oxo-1H-purin-9-yl)-2-methylpropyl]sulfanylmethylphosphonic acid
• PubChem CID: 158238317
• Molecular Formula: C80H124N35O39P7S
• Molecular Weight: 2448.96 g/mol
• Exact Mass: 2447.67
• IUPAC Name: [(3S)-4-(2-amino-6-oxo-1H-purin-9-yl)-3-methylbutyl]phosphonic acid;2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]prop-2-enoxymethylphosphonic acid;[2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]prop-2-enoxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate;[(2S)-3-(2-amino-6-oxo-1H-purin-9-yl)-2-methylpropoxy]methylphosphonic acid;[(2R)-3-(2-amino-6-oxo-1H-purin-9-yl)-2-methylpropoxy]methylphosphonic acid;[3-(2-amino-6-oxo-1H-purin-9-yl)-2-methylpropoxy]methylphosphonic acid;[(2R)-3-(2-amino-6-oxo-1H-purin-9-yl)-2-methylpropyl]sulfanylmethylphosphonic acid
• SMILES: C=C(COCP(=O)(O)O)Cn1cnc2c(=O)[nH]c(N)nc21.C=C(COCP(=O)(OCOC(=O)OC(C)C)OCOC(=O)OC(C)C)Cn1cnc2c(=O)[nH]c(N)nc21.CC(COCP(=O)(O)O)Cn1cnc2c(=O)[nH]c(N)nc21.C[C@@H](CCP(=O)(O)O)Cn1cnc2c(=O)[nH]c(N)nc21.C[C@@H](COCP(=O)(O)O)Cn1cnc2c(=O)[nH]c(N)nc21.C[C@@H](CSCP(=O)(O)O)Cn1cnc2c(=O)[nH]c(N)nc21.C[C@H](COCP(=O)(O)O)Cn1cnc2c(=O)[nH]c(N)nc21
• InChI: InChI=1S/C20H30N5O11P.3C10H16N5O5P.C10H14N5O5P.C10H16N5O4PS.C10H16N5O4P/c1-12(2)35-19(27)31-9-33-37(29,34-10-32-20(28)36-13(3)4)11-30-7-14(5)6-25-8-22-15-16(25)23-18(21)24-17(15)26;4*1-6(3-20-5-21(17,18)19)2-15-4-12-7-8(15)13-10(11)14-9(7)16;1-6(3-21-5-20(17,18)19)2-15-4-12-7-8(15)13-10(11)14-9(7)16;1-6(2-3-20(17,18)19)4-15-5-12-7-8(15)13-10(11)14-9(7)16/h8,12-13H,5-7,9-11H2,1-4H3,(H3,21,23,24,26);3*4,6H,2-3,5H2,1H3,(H2,17,18,19)(H3,11,13,14,16);4H,1-3,5H2,(H2,17,18,19)(H3,11,13,14,16);4,6H,2-3,5H2,1H3,(H2,17,18,19)(H3,11,13,14,16);5-6H,2-4H2,1H3,(H2,17,18,19)(H3,11,13,14,16)/t;2*6-;;;2*6-/m.10..10/s1
• InChIKey: GFFXGRVTIFGUOD-YOCUNWICSA-N
• XLogP: 0.49
• TPSA: 1125.05 Ų
• H-Bond Donors: 26
• H-Bond Acceptors: 56
• Rotatable Bonds: 49
• Heavy Atoms: 162
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2448.96
LogP ≤ 5	0.49
H-Bond Donors ≤ 5	26
H-Bond Acceptors ≤ 10	56

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3S)-4-(2-amino-6-oxo-1H-purin-9-yl)-3-methylbutyl]phosphonic acid;2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]prop-2-enoxymethylphosphonic acid;[2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]prop-2-enoxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate;[(2S)-3-(2-amino-6-oxo-1H-purin-9-yl)-2-methylpropoxy]methylphosphonic acid;[(2R)-3-(2-amino-6-oxo-1H-purin-9-yl)-2-methylpropoxy]methylphosphonic acid;[3-(2-amino-6-oxo-1H-purin-9-yl)-2-methylpropoxy]methylphosphonic acid;[(2R)-3-(2-amino-6-oxo-1H-purin-9-yl)-2-methylpropyl]sulfanylmethylphosphonic acid?

The IUPAC name of [(3S)-4-(2-amino-6-oxo-1H-purin-9-yl)-3-methylbutyl]phosphonic acid;2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]prop-2-enoxymethylphosphonic acid;[2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]prop-2-enoxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate;[(2S)-3-(2-amino-6-oxo-1H-purin-9-yl)-2-methylpropoxy]methylphosphonic acid;[(2R)-3-(2-amino-6-oxo-1H-purin-9-yl)-2-methylpropoxy]methylphosphonic acid;[3-(2-amino-6-oxo-1H-purin-9-yl)-2-methylpropoxy]methylphosphonic acid;[(2R)-3-(2-amino-6-oxo-1H-purin-9-yl)-2-methylpropyl]sulfanylmethylphosphonic acid (CID 158238317) is [(3S)-4-(2-amino-6-oxo-1H-purin-9-yl)-3-methylbutyl]phosphonic acid;2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]prop-2-enoxymethylphosphonic acid;[2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]prop-2-enoxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate;[(2S)-3-(2-amino-6-oxo-1H-purin-9-yl)-2-methylpropoxy]methylphosphonic acid;[(2R)-3-(2-amino-6-oxo-1H-purin-9-yl)-2-methylpropoxy]methylphosphonic acid;[3-(2-amino-6-oxo-1H-purin-9-yl)-2-methylpropoxy]methylphosphonic acid;[(2R)-3-(2-amino-6-oxo-1H-purin-9-yl)-2-methylpropyl]sulfanylmethylphosphonic acid.

What is the SMILES notation for [(3S)-4-(2-amino-6-oxo-1H-purin-9-yl)-3-methylbutyl]phosphonic acid;2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]prop-2-enoxymethylphosphonic acid;[2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]prop-2-enoxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate;[(2S)-3-(2-amino-6-oxo-1H-purin-9-yl)-2-methylpropoxy]methylphosphonic acid;[(2R)-3-(2-amino-6-oxo-1H-purin-9-yl)-2-methylpropoxy]methylphosphonic acid;[3-(2-amino-6-oxo-1H-purin-9-yl)-2-methylpropoxy]methylphosphonic acid;[(2R)-3-(2-amino-6-oxo-1H-purin-9-yl)-2-methylpropyl]sulfanylmethylphosphonic acid?

The canonical SMILES for [(3S)-4-(2-amino-6-oxo-1H-purin-9-yl)-3-methylbutyl]phosphonic acid;2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]prop-2-enoxymethylphosphonic acid;[2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]prop-2-enoxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate;[(2S)-3-(2-amino-6-oxo-1H-purin-9-yl)-2-methylpropoxy]methylphosphonic acid;[(2R)-3-(2-amino-6-oxo-1H-purin-9-yl)-2-methylpropoxy]methylphosphonic acid;[3-(2-amino-6-oxo-1H-purin-9-yl)-2-methylpropoxy]methylphosphonic acid;[(2R)-3-(2-amino-6-oxo-1H-purin-9-yl)-2-methylpropyl]sulfanylmethylphosphonic acid is C=C(COCP(=O)(O)O)Cn1cnc2c(=O)[nH]c(N)nc21.C=C(COCP(=O)(OCOC(=O)OC(C)C)OCOC(=O)OC(C)C)Cn1cnc2c(=O)[nH]c(N)nc21.CC(COCP(=O)(O)O)Cn1cnc2c(=O)[nH]c(N)nc21.C[C@@H](CCP(=O)(O)O)Cn1cnc2c(=O)[nH]c(N)nc21.C[C@@H](COCP(=O)(O)O)Cn1cnc2c(=O)[nH]c(N)nc21.C[C@@H](CSCP(=O)(O)O)Cn1cnc2c(=O)[nH]c(N)nc21.C[C@H](COCP(=O)(O)O)Cn1cnc2c(=O)[nH]c(N)nc21.

What is the InChIKey of [(3S)-4-(2-amino-6-oxo-1H-purin-9-yl)-3-methylbutyl]phosphonic acid;2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]prop-2-enoxymethylphosphonic acid;[2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]prop-2-enoxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate;[(2S)-3-(2-amino-6-oxo-1H-purin-9-yl)-2-methylpropoxy]methylphosphonic acid;[(2R)-3-(2-amino-6-oxo-1H-purin-9-yl)-2-methylpropoxy]methylphosphonic acid;[3-(2-amino-6-oxo-1H-purin-9-yl)-2-methylpropoxy]methylphosphonic acid;[(2R)-3-(2-amino-6-oxo-1H-purin-9-yl)-2-methylpropyl]sulfanylmethylphosphonic acid?

The InChIKey is GFFXGRVTIFGUOD-YOCUNWICSA-N. The full InChI is InChI=1S/C20H30N5O11P.3C10H16N5O5P.C10H14N5O5P.C10H16N5O4PS.C10H16N5O4P/c1-12(2)35-19(27)31-9-33-37(29,34-10-32-20(28)36-13(3)4)11-30-7-14(5)6-25-8-22-15-16(25)23-18(21)24-17(15)26;4*1-6(3-20-5-21(17,18)19)2-15-4-12-7-8(15)13-10(11)14-9(7)16;1-6(3-21-5-20(17,18)19)2-15-4-12-7-8(15)13-10(11)14-9(7)16;1-6(2-3-20(17,18)19)4-15-5-12-7-8(15)13-10(11)14-9(7)16/h8,12-13H,5-7,9-11H2,1-4H3,(H3,21,23,24,26);3*4,6H,2-3,5H2,1H3,(H2,17,18,19)(H3,11,13,14,16);4H,1-3,5H2,(H2,17,18,19)(H3,11,13,14,16);4,6H,2-3,5H2,1H3,(H2,17,18,19)(H3,11,13,14,16);5-6H,2-4H2,1H3,(H2,17,18,19)(H3,11,13,14,16)/t;2*6-;;;2*6-/m.10..10/s1.

What are the key properties of [(3S)-4-(2-amino-6-oxo-1H-purin-9-yl)-3-methylbutyl]phosphonic acid;2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]prop-2-enoxymethylphosphonic acid;[2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]prop-2-enoxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate;[(2S)-3-(2-amino-6-oxo-1H-purin-9-yl)-2-methylpropoxy]methylphosphonic acid;[(2R)-3-(2-amino-6-oxo-1H-purin-9-yl)-2-methylpropoxy]methylphosphonic acid;[3-(2-amino-6-oxo-1H-purin-9-yl)-2-methylpropoxy]methylphosphonic acid;[(2R)-3-(2-amino-6-oxo-1H-purin-9-yl)-2-methylpropyl]sulfanylmethylphosphonic acid?

[(3S)-4-(2-amino-6-oxo-1H-purin-9-yl)-3-methylbutyl]phosphonic acid;2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]prop-2-enoxymethylphosphonic acid;[2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]prop-2-enoxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate;[(2S)-3-(2-amino-6-oxo-1H-purin-9-yl)-2-methylpropoxy]methylphosphonic acid;[(2R)-3-(2-amino-6-oxo-1H-purin-9-yl)-2-methylpropoxy]methylphosphonic acid;[3-(2-amino-6-oxo-1H-purin-9-yl)-2-methylpropoxy]methylphosphonic acid;[(2R)-3-(2-amino-6-oxo-1H-purin-9-yl)-2-methylpropyl]sulfanylmethylphosphonic acid has a molecular weight of 2448.96 g/mol, XLogP of 0.49, 49 rotatable bonds, 26 hydrogen bond donors, and 56 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-4-(2-amino-6-oxo-1H-purin-9-yl)-3-methylbutyl]phosphonic acid;2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]prop-2-enoxymethylphosphonic acid;[2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]prop-2-enoxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate;[(2S)-3-(2-amino-6-oxo-1H-purin-9-yl)-2-methylpropoxy]methylphosphonic acid;[(2R)-3-(2-amino-6-oxo-1H-purin-9-yl)-2-methylpropoxy]methylphosphonic acid;[3-(2-amino-6-oxo-1H-purin-9-yl)-2-methylpropoxy]methylphosphonic acid;[(2R)-3-(2-amino-6-oxo-1H-purin-9-yl)-2-methylpropyl]sulfanylmethylphosphonic acid is sourced from PubChem (CID 158238317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).