[1-(2-amino-5-cyano-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3-fluoropropan-2-yl]oxymethylphosphonous acid

C11H13FN5O4P — CID 137291749

IUPAC[1-(2-amino-5-cyano-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3-fluoropropan-2-yl]oxymethylphosphonous acid
SMILESN#Cc1cn(CC(CF)OCP(O)O)c2nc(N)[nH]c(=O)c12
InChIInChI=1S/C11H13FN5O4P/c12-1-7(21-5-22(19)20)4-17-3-6(2-13)8-9(17)15-11(14)16-10(8)18/h3,7,19-20H,1,4-5H2,(H3,14,15,16,18)
InChIKeyTWASMLXWESHPCH-UHFFFAOYSA-N
MW329.23 g/mol
LogP-0.21
Rot. Bonds6

About [1-(2-amino-5-cyano-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3-fluoropropan-2-yl]oxymethylphosphonous acid

[1-(2-amino-5-cyano-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3-fluoropropan-2-yl]oxymethylphosphonous acid (PubChem CID 137291749) has the molecular formula C11H13FN5O4P and a molecular weight of 329.23 g/mol. Its IUPAC name is [1-(2-amino-5-cyano-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3-fluoropropan-2-yl]oxymethylphosphonous acid.

Molecular Properties

Compound Name[1-(2-amino-5-cyano-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3-fluoropropan-2-yl]oxymethylphosphonous acid
PubChem CID137291749
Molecular FormulaC11H13FN5O4P
Molecular Weight329.23 g/mol
Exact Mass329.07
IUPAC Name[1-(2-amino-5-cyano-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3-fluoropropan-2-yl]oxymethylphosphonous acid
SMILESN#Cc1cn(CC(CF)OCP(O)O)c2nc(N)[nH]c(=O)c12
InChIInChI=1S/C11H13FN5O4P/c12-1-7(21-5-22(19)20)4-17-3-6(2-13)8-9(17)15-11(14)16-10(8)18/h3,7,19-20H,1,4-5H2,(H3,14,15,16,18)
InChIKeyTWASMLXWESHPCH-UHFFFAOYSA-N
XLogP-0.21
TPSA150.18 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.23
LogP ≤ 5-0.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-amino-7-(1,3-dihydroxypropan-2-yloxymethyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 135538654
[(2S)-1-(2-amino-6-oxo-1H-purin-9-yl)-3-fluoropropan-2-yl]oxymethylphosphonic acid
CID 135542259
2-amino-5-fluoro-7-(2-methylpropyl)-3H-pyrrolo[2,3-d]pyrimidin-4-one
CID 163830235
N-[3-(2-amino-7-ethyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl)prop-2-ynyl]-2-(2-hydroxyethoxy)acetamide
CID 164872344
[(2S)-1-(2-amino-6-oxo-1H-purin-9-yl)-3-fluoropropan-2-yl]oxymethyl-phenylmethoxyphosphinic acid
CID 137308344
[1-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxypropan-2-yl]oxymethylphosphonic acid
CID 135524540
[(2S)-1-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxybutan-2-yl]oxymethylphosphonic acid
CID 135508794
[2-(2-amino-6-oxo-1H-purin-9-yl)-1-(2-fluoroethoxy)ethoxy]methylphosphonic acid
CID 135446907
2-amino-9-(1,3-dihydroxypropan-2-yloxymethyl)-1H-purin-6-one
CID 135398740
2-amino-7-(2,3-dihydroxypropyl)-6-methylsulfanyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 135538714
2-amino-9-[[(2R,3R)-4-fluoro-1,3-dihydroxybutan-2-yl]oxymethyl]-1H-purin-6-one
CID 136768433
[(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

Frequently Asked Questions

What is the IUPAC name of [1-(2-amino-5-cyano-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3-fluoropropan-2-yl]oxymethylphosphonous acid?
The IUPAC name of [1-(2-amino-5-cyano-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3-fluoropropan-2-yl]oxymethylphosphonous acid (CID 137291749) is [1-(2-amino-5-cyano-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3-fluoropropan-2-yl]oxymethylphosphonous acid.
What is the SMILES notation for [1-(2-amino-5-cyano-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3-fluoropropan-2-yl]oxymethylphosphonous acid?
The canonical SMILES for [1-(2-amino-5-cyano-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3-fluoropropan-2-yl]oxymethylphosphonous acid is N#Cc1cn(CC(CF)OCP(O)O)c2nc(N)[nH]c(=O)c12.
What is the InChIKey of [1-(2-amino-5-cyano-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3-fluoropropan-2-yl]oxymethylphosphonous acid?
The InChIKey is TWASMLXWESHPCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN5O4P/c12-1-7(21-5-22(19)20)4-17-3-6(2-13)8-9(17)15-11(14)16-10(8)18/h3,7,19-20H,1,4-5H2,(H3,14,15,16,18).
What are the key properties of [1-(2-amino-5-cyano-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3-fluoropropan-2-yl]oxymethylphosphonous acid?
[1-(2-amino-5-cyano-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3-fluoropropan-2-yl]oxymethylphosphonous acid has a molecular weight of 329.23 g/mol, XLogP of -0.21, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-amino-5-cyano-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3-fluoropropan-2-yl]oxymethylphosphonous acid is sourced from PubChem (CID 137291749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).