[2-amino-4-chloro-7-(phosphanylmethyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-5-yl]methyl methanesulfonate

C9H14ClN4O3PS — CID 91235978

IUPAC[2-amino-4-chloro-7-(phosphanylmethyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-5-yl]methyl methanesulfonate
SMILESCS(=O)(=O)OCC1CN(CP)c2nc(N)nc(Cl)c21
InChIInChI=1S/C9H14ClN4O3PS/c1-19(15,16)17-3-5-2-14(4-18)8-6(5)7(10)12-9(11)13-8/h5H,2-4,18H2,1H3,(H2,11,12,13)
InChIKeyAHPRNNNEYQNDLQ-UHFFFAOYSA-N
MW324.73 g/mol
LogP0.42
Rot. Bonds4

About [2-amino-4-chloro-7-(phosphanylmethyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-5-yl]methyl methanesulfonate

[2-amino-4-chloro-7-(phosphanylmethyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-5-yl]methyl methanesulfonate (PubChem CID 91235978) has the molecular formula C9H14ClN4O3PS and a molecular weight of 324.73 g/mol. Its IUPAC name is [2-amino-4-chloro-7-(phosphanylmethyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-5-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[2-amino-4-chloro-7-(phosphanylmethyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-5-yl]methyl methanesulfonate
PubChem CID91235978
Molecular FormulaC9H14ClN4O3PS
Molecular Weight324.73 g/mol
Exact Mass324.02
IUPAC Name[2-amino-4-chloro-7-(phosphanylmethyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-5-yl]methyl methanesulfonate
SMILESCS(=O)(=O)OCC1CN(CP)c2nc(N)nc(Cl)c21
InChIInChI=1S/C9H14ClN4O3PS/c1-19(15,16)17-3-5-2-14(4-18)8-6(5)7(10)12-9(11)13-8/h5H,2-4,18H2,1H3,(H2,11,12,13)
InChIKeyAHPRNNNEYQNDLQ-UHFFFAOYSA-N
XLogP0.42
TPSA98.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.73
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [2-amino-4-chloro-7-(phosphanylmethyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-5-yl]methyl methanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-amino-4-chloro-7-(phosphanylmethyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-5-yl]methyl methanesulfonate?
The IUPAC name of [2-amino-4-chloro-7-(phosphanylmethyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-5-yl]methyl methanesulfonate (CID 91235978) is [2-amino-4-chloro-7-(phosphanylmethyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-5-yl]methyl methanesulfonate.
What is the SMILES notation for [2-amino-4-chloro-7-(phosphanylmethyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-5-yl]methyl methanesulfonate?
The canonical SMILES for [2-amino-4-chloro-7-(phosphanylmethyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-5-yl]methyl methanesulfonate is CS(=O)(=O)OCC1CN(CP)c2nc(N)nc(Cl)c21.
What is the InChIKey of [2-amino-4-chloro-7-(phosphanylmethyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-5-yl]methyl methanesulfonate?
The InChIKey is AHPRNNNEYQNDLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14ClN4O3PS/c1-19(15,16)17-3-5-2-14(4-18)8-6(5)7(10)12-9(11)13-8/h5H,2-4,18H2,1H3,(H2,11,12,13).
What are the key properties of [2-amino-4-chloro-7-(phosphanylmethyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-5-yl]methyl methanesulfonate?
[2-amino-4-chloro-7-(phosphanylmethyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-5-yl]methyl methanesulfonate has a molecular weight of 324.73 g/mol, XLogP of 0.42, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-4-chloro-7-(phosphanylmethyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-5-yl]methyl methanesulfonate is sourced from PubChem (CID 91235978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).