6-chloro-9-[(2R)-2-(diethoxyphosphorylmethoxy)propyl]purin-2-amine

C13H21ClN5O4P — CID 118462107

IUPAC6-chloro-9-[(2R)-2-(diethoxyphosphorylmethoxy)propyl]purin-2-amine
SMILESCCOP(=O)(CO[C@H](C)Cn1cnc2c(Cl)nc(N)nc21)OCC
InChIInChI=1S/C13H21ClN5O4P/c1-4-22-24(20,23-5-2)8-21-9(3)6-19-7-16-10-11(14)17-13(15)18-12(10)19/h7,9H,4-6,8H2,1-3H3,(H2,15,17,18)/t9-/m1/s1
InChIKeySSMKXSRFIGCVPX-SECBINFHSA-N
MW377.77 g/mol
LogP2.69
Rot. Bonds9

About 6-chloro-9-[(2R)-2-(diethoxyphosphorylmethoxy)propyl]purin-2-amine

6-chloro-9-[(2R)-2-(diethoxyphosphorylmethoxy)propyl]purin-2-amine (PubChem CID 118462107) has the molecular formula C13H21ClN5O4P and a molecular weight of 377.77 g/mol. Its IUPAC name is 6-chloro-9-[(2R)-2-(diethoxyphosphorylmethoxy)propyl]purin-2-amine.

Molecular Properties

Compound Name6-chloro-9-[(2R)-2-(diethoxyphosphorylmethoxy)propyl]purin-2-amine
PubChem CID118462107
Molecular FormulaC13H21ClN5O4P
Molecular Weight377.77 g/mol
Exact Mass377.10
IUPAC Name6-chloro-9-[(2R)-2-(diethoxyphosphorylmethoxy)propyl]purin-2-amine
SMILESCCOP(=O)(CO[C@H](C)Cn1cnc2c(Cl)nc(N)nc21)OCC
InChIInChI=1S/C13H21ClN5O4P/c1-4-22-24(20,23-5-2)8-21-9(3)6-19-7-16-10-11(14)17-13(15)18-12(10)19/h7,9H,4-6,8H2,1-3H3,(H2,15,17,18)/t9-/m1/s1
InChIKeySSMKXSRFIGCVPX-SECBINFHSA-N
XLogP2.69
TPSA114.38 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.77
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-9-[2-(dipropoxyphosphorylmethoxy)ethyl]purin-2-amine
CID 89383791
[3-[1-(2-amino-6-chloropurin-9-yl)propan-2-yloxy]-1,1,1,5,5,5-hexafluoropentan-3-yl]phosphonic acid
CID 18936549
9-[2-(diethoxyphosphorylmethoxy)butyl]purin-6-amine
CID 89080666
[1-[2-amino-6-(4-methoxyphenyl)sulfanylpurin-9-yl]propan-2-yloxymethyl-(2-methylpropanoyloxymethoxy)phosphoryl]oxymethyl 2-methylpropanoate
CID 53246344
[(2R)-1-[2-amino-6-(2-methylpropylamino)purin-9-yl]propan-2-yl]oxymethylphosphonic acid
CID 10948316
9-[(2R)-2-[[ethoxy-[2-(hexadecyldisulfanyl)ethoxy]phosphoryl]methoxy]propyl]purin-6-amine
CID 155554450
6-chloro-9-[2-[di(propan-2-yl)phosphanylmethoxy]-3-fluoropropyl]purin-2-amine
CID 57062350
[(2R)-1-(2-amino-6-methoxypurin-9-yl)propan-2-yl]oxymethyl-(3-methoxypropoxy)phosphinic acid
CID 144858442
6-chloro-9-[[(2S,4R)-2-(diethoxyphosphorylmethyl)-1,3-dioxolan-4-yl]methyl]purin-2-amine
CID 18664209
1-(2-amino-6-piperidin-1-ylpurin-9-yl)propan-2-yloxymethylphosphonic acid
CID 18765120
[(2R)-1-(2,6-diaminopurin-9-yl)propan-2-yl]oxymethyl-(3-hexadecoxypropoxy)phosphinic acid
CID 46840933
6-chloro-9-[3-[di(propan-2-yl)phosphorylmethoxy]propyl]purin-2-amine
CID 141106992

Frequently Asked Questions

What is the IUPAC name of 6-chloro-9-[(2R)-2-(diethoxyphosphorylmethoxy)propyl]purin-2-amine?
The IUPAC name of 6-chloro-9-[(2R)-2-(diethoxyphosphorylmethoxy)propyl]purin-2-amine (CID 118462107) is 6-chloro-9-[(2R)-2-(diethoxyphosphorylmethoxy)propyl]purin-2-amine.
What is the SMILES notation for 6-chloro-9-[(2R)-2-(diethoxyphosphorylmethoxy)propyl]purin-2-amine?
The canonical SMILES for 6-chloro-9-[(2R)-2-(diethoxyphosphorylmethoxy)propyl]purin-2-amine is CCOP(=O)(CO[C@H](C)Cn1cnc2c(Cl)nc(N)nc21)OCC.
What is the InChIKey of 6-chloro-9-[(2R)-2-(diethoxyphosphorylmethoxy)propyl]purin-2-amine?
The InChIKey is SSMKXSRFIGCVPX-SECBINFHSA-N. The full InChI is InChI=1S/C13H21ClN5O4P/c1-4-22-24(20,23-5-2)8-21-9(3)6-19-7-16-10-11(14)17-13(15)18-12(10)19/h7,9H,4-6,8H2,1-3H3,(H2,15,17,18)/t9-/m1/s1.
What are the key properties of 6-chloro-9-[(2R)-2-(diethoxyphosphorylmethoxy)propyl]purin-2-amine?
6-chloro-9-[(2R)-2-(diethoxyphosphorylmethoxy)propyl]purin-2-amine has a molecular weight of 377.77 g/mol, XLogP of 2.69, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-9-[(2R)-2-(diethoxyphosphorylmethoxy)propyl]purin-2-amine is sourced from PubChem (CID 118462107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).