[[9-[2-[[(2R,4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]purin-6-yl]amino] methanesulfonate

C18H21ClN5O7PS — CID 89147009

IUPAC[[9-[2-[[(2R,4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]purin-6-yl]amino] methanesulfonate
SMILESCS(=O)(=O)ONc1ncnc2c1ncn2CCOC[P@@]1(=O)OCC[C@@H](c2cccc(Cl)c2)O1
InChIInChI=1S/C18H21ClN5O7PS/c1-33(26,27)31-23-17-16-18(21-10-20-17)24(11-22-16)6-8-28-12-32(25)29-7-5-15(30-32)13-3-2-4-14(19)9-13/h2-4,9-11,15H,5-8,12H2,1H3,(H,20,21,23)/t15-,32+/m0/s1
InChIKeyNZXAWOOIXPQUCY-BBFFTDKLSA-N
MW517.89 g/mol
LogP3.13
Rot. Bonds9

About [[9-[2-[[(2R,4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]purin-6-yl]amino] methanesulfonate

[[9-[2-[[(2R,4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]purin-6-yl]amino] methanesulfonate (PubChem CID 89147009) has the molecular formula C18H21ClN5O7PS and a molecular weight of 517.89 g/mol. Its IUPAC name is [[9-[2-[[(2R,4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]purin-6-yl]amino] methanesulfonate.

Molecular Properties

Compound Name[[9-[2-[[(2R,4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]purin-6-yl]amino] methanesulfonate
PubChem CID89147009
Molecular FormulaC18H21ClN5O7PS
Molecular Weight517.89 g/mol
Exact Mass517.06
IUPAC Name[[9-[2-[[(2R,4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]purin-6-yl]amino] methanesulfonate
SMILESCS(=O)(=O)ONc1ncnc2c1ncn2CCOC[P@@]1(=O)OCC[C@@H](c2cccc(Cl)c2)O1
InChIInChI=1S/C18H21ClN5O7PS/c1-33(26,27)31-23-17-16-18(21-10-20-17)24(11-22-16)6-8-28-12-32(25)29-7-5-15(30-32)13-3-2-4-14(19)9-13/h2-4,9-11,15H,5-8,12H2,1H3,(H,20,21,23)/t15-,32+/m0/s1
InChIKeyNZXAWOOIXPQUCY-BBFFTDKLSA-N
XLogP3.13
TPSA143.76 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.89
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [[9-[2-[[(2R,4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]purin-6-yl]amino] methanesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [[9-[2-[[(2R,4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]purin-6-yl]amino] methanesulfonate?
The IUPAC name of [[9-[2-[[(2R,4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]purin-6-yl]amino] methanesulfonate (CID 89147009) is [[9-[2-[[(2R,4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]purin-6-yl]amino] methanesulfonate.
What is the SMILES notation for [[9-[2-[[(2R,4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]purin-6-yl]amino] methanesulfonate?
The canonical SMILES for [[9-[2-[[(2R,4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]purin-6-yl]amino] methanesulfonate is CS(=O)(=O)ONc1ncnc2c1ncn2CCOC[P@@]1(=O)OCC[C@@H](c2cccc(Cl)c2)O1.
What is the InChIKey of [[9-[2-[[(2R,4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]purin-6-yl]amino] methanesulfonate?
The InChIKey is NZXAWOOIXPQUCY-BBFFTDKLSA-N. The full InChI is InChI=1S/C18H21ClN5O7PS/c1-33(26,27)31-23-17-16-18(21-10-20-17)24(11-22-16)6-8-28-12-32(25)29-7-5-15(30-32)13-3-2-4-14(19)9-13/h2-4,9-11,15H,5-8,12H2,1H3,(H,20,21,23)/t15-,32+/m0/s1.
What are the key properties of [[9-[2-[[(2R,4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]purin-6-yl]amino] methanesulfonate?
[[9-[2-[[(2R,4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]purin-6-yl]amino] methanesulfonate has a molecular weight of 517.89 g/mol, XLogP of 3.13, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [[9-[2-[[(2R,4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]purin-6-yl]amino] methanesulfonate is sourced from PubChem (CID 89147009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).