6-chloro-9-[[(2S,4R)-2-(diethoxyphosphorylmethyl)-1,3-dioxolan-4-yl]methyl]purin-2-amine

C14H21ClN5O5P — CID 18664209

IUPAC6-chloro-9-[[(2S,4R)-2-(diethoxyphosphorylmethyl)-1,3-dioxolan-4-yl]methyl]purin-2-amine
SMILESCCOP(=O)(C[C@H]1OC[C@@H](Cn2cnc3c(Cl)nc(N)nc32)O1)OCC
InChIInChI=1S/C14H21ClN5O5P/c1-3-23-26(21,24-4-2)7-10-22-6-9(25-10)5-20-8-17-11-12(15)18-14(16)19-13(11)20/h8-10H,3-7H2,1-2H3,(H2,16,18,19)/t9-,10+/m1/s1
InChIKeyWNHGSWPPPFNZLK-ZJUUUORDSA-N
MW405.78 g/mol
LogP2.07
Rot. Bonds8

About 6-chloro-9-[[(2S,4R)-2-(diethoxyphosphorylmethyl)-1,3-dioxolan-4-yl]methyl]purin-2-amine

6-chloro-9-[[(2S,4R)-2-(diethoxyphosphorylmethyl)-1,3-dioxolan-4-yl]methyl]purin-2-amine (PubChem CID 18664209) has the molecular formula C14H21ClN5O5P and a molecular weight of 405.78 g/mol. Its IUPAC name is 6-chloro-9-[[(2S,4R)-2-(diethoxyphosphorylmethyl)-1,3-dioxolan-4-yl]methyl]purin-2-amine.

Molecular Properties

Compound Name6-chloro-9-[[(2S,4R)-2-(diethoxyphosphorylmethyl)-1,3-dioxolan-4-yl]methyl]purin-2-amine
PubChem CID18664209
Molecular FormulaC14H21ClN5O5P
Molecular Weight405.78 g/mol
Exact Mass405.10
IUPAC Name6-chloro-9-[[(2S,4R)-2-(diethoxyphosphorylmethyl)-1,3-dioxolan-4-yl]methyl]purin-2-amine
SMILESCCOP(=O)(C[C@H]1OC[C@@H](Cn2cnc3c(Cl)nc(N)nc32)O1)OCC
InChIInChI=1S/C14H21ClN5O5P/c1-3-23-26(21,24-4-2)7-10-22-6-9(25-10)5-20-8-17-11-12(15)18-14(16)19-13(11)20/h8-10H,3-7H2,1-2H3,(H2,16,18,19)/t9-,10+/m1/s1
InChIKeyWNHGSWPPPFNZLK-ZJUUUORDSA-N
XLogP2.07
TPSA123.61 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.78
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-9-[[(2S,4R)-2-(diethoxyphosphorylmethyl)-1,3-dioxolan-4-yl]methyl]purin-2-amine?
The IUPAC name of 6-chloro-9-[[(2S,4R)-2-(diethoxyphosphorylmethyl)-1,3-dioxolan-4-yl]methyl]purin-2-amine (CID 18664209) is 6-chloro-9-[[(2S,4R)-2-(diethoxyphosphorylmethyl)-1,3-dioxolan-4-yl]methyl]purin-2-amine.
What is the SMILES notation for 6-chloro-9-[[(2S,4R)-2-(diethoxyphosphorylmethyl)-1,3-dioxolan-4-yl]methyl]purin-2-amine?
The canonical SMILES for 6-chloro-9-[[(2S,4R)-2-(diethoxyphosphorylmethyl)-1,3-dioxolan-4-yl]methyl]purin-2-amine is CCOP(=O)(C[C@H]1OC[C@@H](Cn2cnc3c(Cl)nc(N)nc32)O1)OCC.
What is the InChIKey of 6-chloro-9-[[(2S,4R)-2-(diethoxyphosphorylmethyl)-1,3-dioxolan-4-yl]methyl]purin-2-amine?
The InChIKey is WNHGSWPPPFNZLK-ZJUUUORDSA-N. The full InChI is InChI=1S/C14H21ClN5O5P/c1-3-23-26(21,24-4-2)7-10-22-6-9(25-10)5-20-8-17-11-12(15)18-14(16)19-13(11)20/h8-10H,3-7H2,1-2H3,(H2,16,18,19)/t9-,10+/m1/s1.
What are the key properties of 6-chloro-9-[[(2S,4R)-2-(diethoxyphosphorylmethyl)-1,3-dioxolan-4-yl]methyl]purin-2-amine?
6-chloro-9-[[(2S,4R)-2-(diethoxyphosphorylmethyl)-1,3-dioxolan-4-yl]methyl]purin-2-amine has a molecular weight of 405.78 g/mol, XLogP of 2.07, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-9-[[(2S,4R)-2-(diethoxyphosphorylmethyl)-1,3-dioxolan-4-yl]methyl]purin-2-amine is sourced from PubChem (CID 18664209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).