[(2S)-1-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxypropan-2-yl]oxymethyl-methylphosphinic acid;[(2R)-1-(2-amino-6-oxo-1H-purin-9-yl)propan-2-yl]oxymethyl-methylphosphinic acid

C20H32N10O9P2 — CID 137083265

IUPAC[(2S)-1-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxypropan-2-yl]oxymethyl-methylphosphinic acid;[(2R)-1-(2-amino-6-oxo-1H-purin-9-yl)propan-2-yl]oxymethyl-methylphosphinic acid
SMILESCP(=O)(O)CO[C@H](CO)Cn1cnc2c(=O)[nH]c(N)nc21.C[C@H](Cn1cnc2c(=O)[nH]c(N)nc21)OCP(C)(=O)O
InChIInChI=1S/C10H16N5O5P.C10H16N5O4P/c1-21(18,19)5-20-6(3-16)2-15-4-12-7-8(15)13-10(11)14-9(7)17;1-6(19-5-20(2,17)18)3-15-4-12-7-8(15)13-10(11)14-9(7)16/h4,6,16H,2-3,5H2,1H3,(H,18,19)(H3,11,13,14,17);4,6H,3,5H2,1-2H3,(H,17,18)(H3,11,13,14,16)/t2*6-/m01/s1
InChIKeyPJRYWRPHJORHHF-KPHLSGHRSA-N
MW618.49 g/mol
LogP-1.10
Rot. Bonds11

About [(2S)-1-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxypropan-2-yl]oxymethyl-methylphosphinic acid;[(2R)-1-(2-amino-6-oxo-1H-purin-9-yl)propan-2-yl]oxymethyl-methylphosphinic acid

[(2S)-1-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxypropan-2-yl]oxymethyl-methylphosphinic acid;[(2R)-1-(2-amino-6-oxo-1H-purin-9-yl)propan-2-yl]oxymethyl-methylphosphinic acid (PubChem CID 137083265) has the molecular formula C20H32N10O9P2 and a molecular weight of 618.49 g/mol. Its IUPAC name is [(2S)-1-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxypropan-2-yl]oxymethyl-methylphosphinic acid;[(2R)-1-(2-amino-6-oxo-1H-purin-9-yl)propan-2-yl]oxymethyl-methylphosphinic acid.

Molecular Properties

Compound Name[(2S)-1-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxypropan-2-yl]oxymethyl-methylphosphinic acid;[(2R)-1-(2-amino-6-oxo-1H-purin-9-yl)propan-2-yl]oxymethyl-methylphosphinic acid
PubChem CID137083265
Molecular FormulaC20H32N10O9P2
Molecular Weight618.49 g/mol
Exact Mass618.18
IUPAC Name[(2S)-1-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxypropan-2-yl]oxymethyl-methylphosphinic acid;[(2R)-1-(2-amino-6-oxo-1H-purin-9-yl)propan-2-yl]oxymethyl-methylphosphinic acid
SMILESCP(=O)(O)CO[C@H](CO)Cn1cnc2c(=O)[nH]c(N)nc21.C[C@H](Cn1cnc2c(=O)[nH]c(N)nc21)OCP(C)(=O)O
InChIInChI=1S/C10H16N5O5P.C10H16N5O4P/c1-21(18,19)5-20-6(3-16)2-15-4-12-7-8(15)13-10(11)14-9(7)17;1-6(19-5-20(2,17)18)3-15-4-12-7-8(15)13-10(11)14-9(7)16/h4,6,16H,2-3,5H2,1H3,(H,18,19)(H3,11,13,14,17);4,6H,3,5H2,1-2H3,(H,17,18)(H3,11,13,14,16)/t2*6-/m01/s1
InChIKeyPJRYWRPHJORHHF-KPHLSGHRSA-N
XLogP-1.10
TPSA292.47 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500618.49
LogP ≤ 5-1.10
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxypropan-2-yl]oxymethyl-methylphosphinic acid;[(2R)-1-(2-amino-6-oxo-1H-purin-9-yl)propan-2-yl]oxymethyl-methylphosphinic acid?
The IUPAC name of [(2S)-1-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxypropan-2-yl]oxymethyl-methylphosphinic acid;[(2R)-1-(2-amino-6-oxo-1H-purin-9-yl)propan-2-yl]oxymethyl-methylphosphinic acid (CID 137083265) is [(2S)-1-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxypropan-2-yl]oxymethyl-methylphosphinic acid;[(2R)-1-(2-amino-6-oxo-1H-purin-9-yl)propan-2-yl]oxymethyl-methylphosphinic acid.
What is the SMILES notation for [(2S)-1-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxypropan-2-yl]oxymethyl-methylphosphinic acid;[(2R)-1-(2-amino-6-oxo-1H-purin-9-yl)propan-2-yl]oxymethyl-methylphosphinic acid?
The canonical SMILES for [(2S)-1-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxypropan-2-yl]oxymethyl-methylphosphinic acid;[(2R)-1-(2-amino-6-oxo-1H-purin-9-yl)propan-2-yl]oxymethyl-methylphosphinic acid is CP(=O)(O)CO[C@H](CO)Cn1cnc2c(=O)[nH]c(N)nc21.C[C@H](Cn1cnc2c(=O)[nH]c(N)nc21)OCP(C)(=O)O.
What is the InChIKey of [(2S)-1-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxypropan-2-yl]oxymethyl-methylphosphinic acid;[(2R)-1-(2-amino-6-oxo-1H-purin-9-yl)propan-2-yl]oxymethyl-methylphosphinic acid?
The InChIKey is PJRYWRPHJORHHF-KPHLSGHRSA-N. The full InChI is InChI=1S/C10H16N5O5P.C10H16N5O4P/c1-21(18,19)5-20-6(3-16)2-15-4-12-7-8(15)13-10(11)14-9(7)17;1-6(19-5-20(2,17)18)3-15-4-12-7-8(15)13-10(11)14-9(7)16/h4,6,16H,2-3,5H2,1H3,(H,18,19)(H3,11,13,14,17);4,6H,3,5H2,1-2H3,(H,17,18)(H3,11,13,14,16)/t2*6-/m01/s1.
What are the key properties of [(2S)-1-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxypropan-2-yl]oxymethyl-methylphosphinic acid;[(2R)-1-(2-amino-6-oxo-1H-purin-9-yl)propan-2-yl]oxymethyl-methylphosphinic acid?
[(2S)-1-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxypropan-2-yl]oxymethyl-methylphosphinic acid;[(2R)-1-(2-amino-6-oxo-1H-purin-9-yl)propan-2-yl]oxymethyl-methylphosphinic acid has a molecular weight of 618.49 g/mol, XLogP of -1.10, 11 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxypropan-2-yl]oxymethyl-methylphosphinic acid;[(2R)-1-(2-amino-6-oxo-1H-purin-9-yl)propan-2-yl]oxymethyl-methylphosphinic acid is sourced from PubChem (CID 137083265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).