[(2R)-1-(2-amino-6-oxo-1H-purin-9-yl)propan-2-yl]oxymethyl-methylphosphinic acid;[(2R)-1-(2,6-diaminopurin-9-yl)propan-2-yl]oxymethyl-methylphosphinic acid;9-[[(5S)-2-methyl-2-oxo-1,4,2λ5-dioxaphosphinan-5-yl]methyl]purin-6-amine

C30H47N16O10P3 — CID 157091331

About [(2R)-1-(2-amino-6-oxo-1H-purin-9-yl)propan-2-yl]oxymethyl-methylphosphinic acid;[(2R)-1-(2,6-diaminopurin-9-yl)propan-2-yl]oxymethyl-methylphosphinic acid;9-[[(5S)-2-methyl-2-oxo-1,4,2λ5-dioxaphosphinan-5-yl]methyl]purin-6-amine

[(2R)-1-(2-amino-6-oxo-1H-purin-9-yl)propan-2-yl]oxymethyl-methylphosphinic acid;[(2R)-1-(2,6-diaminopurin-9-yl)propan-2-yl]oxymethyl-methylphosphinic acid;9-[[(5S)-2-methyl-2-oxo-1,4,2λ5-dioxaphosphinan-5-yl]methyl]purin-6-amine (PubChem CID 157091331) has the molecular formula C30H47N16O10P3 and a molecular weight of 884.73 g/mol. Its IUPAC name is [(2R)-1-(2-amino-6-oxo-1H-purin-9-yl)propan-2-yl]oxymethyl-methylphosphinic acid;[(2R)-1-(2,6-diaminopurin-9-yl)propan-2-yl]oxymethyl-methylphosphinic acid;9-[[(5S)-2-methyl-2-oxo-1,4,2λ5-dioxaphosphinan-5-yl]methyl]purin-6-amine.

Molecular Properties

• Compound Name: [(2R)-1-(2-amino-6-oxo-1H-purin-9-yl)propan-2-yl]oxymethyl-methylphosphinic acid;[(2R)-1-(2,6-diaminopurin-9-yl)propan-2-yl]oxymethyl-methylphosphinic acid;9-[[(5S)-2-methyl-2-oxo-1,4,2λ5-dioxaphosphinan-5-yl]methyl]purin-6-amine
• PubChem CID: 157091331
• Molecular Formula: C30H47N16O10P3
• Molecular Weight: 884.73 g/mol
• Exact Mass: 884.29
• IUPAC Name: [(2R)-1-(2-amino-6-oxo-1H-purin-9-yl)propan-2-yl]oxymethyl-methylphosphinic acid;[(2R)-1-(2,6-diaminopurin-9-yl)propan-2-yl]oxymethyl-methylphosphinic acid;9-[[(5S)-2-methyl-2-oxo-1,4,2λ5-dioxaphosphinan-5-yl]methyl]purin-6-amine
• SMILES: CP1(=O)CO[C@@H](Cn2cnc3c(N)ncnc32)CO1.C[C@H](Cn1cnc2c(=O)[nH]c(N)nc21)OCP(C)(=O)O.C[C@H](Cn1cnc2c(N)nc(N)nc21)OCP(C)(=O)O
• InChI: InChI=1S/C10H17N6O3P.C10H16N5O4P.C10H14N5O3P/c1-6(19-5-20(2,17)18)3-16-4-13-7-8(11)14-10(12)15-9(7)16;1-6(19-5-20(2,17)18)3-15-4-12-7-8(15)13-10(11)14-9(7)16;1-19(16)6-17-7(3-18-19)2-15-5-14-8-9(11)12-4-13-10(8)15/h4,6H,3,5H2,1-2H3,(H,17,18)(H4,11,12,14,15);4,6H,3,5H2,1-2H3,(H,17,18)(H3,11,13,14,16);4-5,7H,2-3,6H2,1H3,(H2,11,12,13)/t2*6-;7-,19?/m110/s1
• InChIKey: AERUJEYVDBVDHM-NNKVKMRBSA-N
• XLogP: 0.91
• TPSA: 383.44 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 23
• Rotatable Bonds: 12
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	884.73
LogP ≤ 5	0.91
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2-amino-6-oxo-1H-purin-9-yl)propan-2-yl]oxymethyl-methylphosphinic acid;[(2R)-1-(2,6-diaminopurin-9-yl)propan-2-yl]oxymethyl-methylphosphinic acid;9-[[(5S)-2-methyl-2-oxo-1,4,2λ5-dioxaphosphinan-5-yl]methyl]purin-6-amine?

The IUPAC name of [(2R)-1-(2-amino-6-oxo-1H-purin-9-yl)propan-2-yl]oxymethyl-methylphosphinic acid;[(2R)-1-(2,6-diaminopurin-9-yl)propan-2-yl]oxymethyl-methylphosphinic acid;9-[[(5S)-2-methyl-2-oxo-1,4,2λ5-dioxaphosphinan-5-yl]methyl]purin-6-amine (CID 157091331) is [(2R)-1-(2-amino-6-oxo-1H-purin-9-yl)propan-2-yl]oxymethyl-methylphosphinic acid;[(2R)-1-(2,6-diaminopurin-9-yl)propan-2-yl]oxymethyl-methylphosphinic acid;9-[[(5S)-2-methyl-2-oxo-1,4,2λ5-dioxaphosphinan-5-yl]methyl]purin-6-amine.

What is the SMILES notation for [(2R)-1-(2-amino-6-oxo-1H-purin-9-yl)propan-2-yl]oxymethyl-methylphosphinic acid;[(2R)-1-(2,6-diaminopurin-9-yl)propan-2-yl]oxymethyl-methylphosphinic acid;9-[[(5S)-2-methyl-2-oxo-1,4,2λ5-dioxaphosphinan-5-yl]methyl]purin-6-amine?

The canonical SMILES for [(2R)-1-(2-amino-6-oxo-1H-purin-9-yl)propan-2-yl]oxymethyl-methylphosphinic acid;[(2R)-1-(2,6-diaminopurin-9-yl)propan-2-yl]oxymethyl-methylphosphinic acid;9-[[(5S)-2-methyl-2-oxo-1,4,2λ5-dioxaphosphinan-5-yl]methyl]purin-6-amine is CP1(=O)CO[C@@H](Cn2cnc3c(N)ncnc32)CO1.C[C@H](Cn1cnc2c(=O)[nH]c(N)nc21)OCP(C)(=O)O.C[C@H](Cn1cnc2c(N)nc(N)nc21)OCP(C)(=O)O.

What is the InChIKey of [(2R)-1-(2-amino-6-oxo-1H-purin-9-yl)propan-2-yl]oxymethyl-methylphosphinic acid;[(2R)-1-(2,6-diaminopurin-9-yl)propan-2-yl]oxymethyl-methylphosphinic acid;9-[[(5S)-2-methyl-2-oxo-1,4,2λ5-dioxaphosphinan-5-yl]methyl]purin-6-amine?

The InChIKey is AERUJEYVDBVDHM-NNKVKMRBSA-N. The full InChI is InChI=1S/C10H17N6O3P.C10H16N5O4P.C10H14N5O3P/c1-6(19-5-20(2,17)18)3-16-4-13-7-8(11)14-10(12)15-9(7)16;1-6(19-5-20(2,17)18)3-15-4-12-7-8(15)13-10(11)14-9(7)16;1-19(16)6-17-7(3-18-19)2-15-5-14-8-9(11)12-4-13-10(8)15/h4,6H,3,5H2,1-2H3,(H,17,18)(H4,11,12,14,15);4,6H,3,5H2,1-2H3,(H,17,18)(H3,11,13,14,16);4-5,7H,2-3,6H2,1H3,(H2,11,12,13)/t2*6-;7-,19?/m110/s1.

What are the key properties of [(2R)-1-(2-amino-6-oxo-1H-purin-9-yl)propan-2-yl]oxymethyl-methylphosphinic acid;[(2R)-1-(2,6-diaminopurin-9-yl)propan-2-yl]oxymethyl-methylphosphinic acid;9-[[(5S)-2-methyl-2-oxo-1,4,2λ5-dioxaphosphinan-5-yl]methyl]purin-6-amine?

[(2R)-1-(2-amino-6-oxo-1H-purin-9-yl)propan-2-yl]oxymethyl-methylphosphinic acid;[(2R)-1-(2,6-diaminopurin-9-yl)propan-2-yl]oxymethyl-methylphosphinic acid;9-[[(5S)-2-methyl-2-oxo-1,4,2λ5-dioxaphosphinan-5-yl]methyl]purin-6-amine has a molecular weight of 884.73 g/mol, XLogP of 0.91, 12 rotatable bonds, 7 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-(2-amino-6-oxo-1H-purin-9-yl)propan-2-yl]oxymethyl-methylphosphinic acid;[(2R)-1-(2,6-diaminopurin-9-yl)propan-2-yl]oxymethyl-methylphosphinic acid;9-[[(5S)-2-methyl-2-oxo-1,4,2λ5-dioxaphosphinan-5-yl]methyl]purin-6-amine is sourced from PubChem (CID 157091331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).