6-chloro-9-[2-(dipropoxyphosphorylmethoxy)ethyl]purin-2-amine

C14H23ClN5O4P — CID 89383791

IUPAC6-chloro-9-[2-(dipropoxyphosphorylmethoxy)ethyl]purin-2-amine
SMILESCCCOP(=O)(COCCn1cnc2c(Cl)nc(N)nc21)OCCC
InChIInChI=1S/C14H23ClN5O4P/c1-3-6-23-25(21,24-7-4-2)10-22-8-5-20-9-17-11-12(15)18-14(16)19-13(11)20/h9H,3-8,10H2,1-2H3,(H2,16,18,19)
InChIKeyBJDBQERXBOFSOH-UHFFFAOYSA-N
MW391.80 g/mol
LogP3.08
Rot. Bonds11

About 6-chloro-9-[2-(dipropoxyphosphorylmethoxy)ethyl]purin-2-amine

6-chloro-9-[2-(dipropoxyphosphorylmethoxy)ethyl]purin-2-amine (PubChem CID 89383791) has the molecular formula C14H23ClN5O4P and a molecular weight of 391.80 g/mol. Its IUPAC name is 6-chloro-9-[2-(dipropoxyphosphorylmethoxy)ethyl]purin-2-amine.

Molecular Properties

Compound Name6-chloro-9-[2-(dipropoxyphosphorylmethoxy)ethyl]purin-2-amine
PubChem CID89383791
Molecular FormulaC14H23ClN5O4P
Molecular Weight391.80 g/mol
Exact Mass391.12
IUPAC Name6-chloro-9-[2-(dipropoxyphosphorylmethoxy)ethyl]purin-2-amine
SMILESCCCOP(=O)(COCCn1cnc2c(Cl)nc(N)nc21)OCCC
InChIInChI=1S/C14H23ClN5O4P/c1-3-6-23-25(21,24-7-4-2)10-22-8-5-20-9-17-11-12(15)18-14(16)19-13(11)20/h9H,3-8,10H2,1-2H3,(H2,16,18,19)
InChIKeyBJDBQERXBOFSOH-UHFFFAOYSA-N
XLogP3.08
TPSA114.38 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.80
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-(2-amino-6-chloropurin-9-yl)ethoxymethyl-methoxyphosphinic acid
CID 167008984
6-chloro-9-[3-[di(propan-2-yl)phosphorylmethoxy]propyl]purin-2-amine
CID 141106992
6-chloro-9-pentylpurin-2-amine
CID 139201177
6-chloro-9-[(2R)-2-(diethoxyphosphorylmethoxy)propyl]purin-2-amine
CID 118462107
azanium 2-(2,6-diaminopurin-9-yl)ethoxymethyl-ethoxyphosphinate
CID 10688070
2-(2-amino-6-chloropurin-9-yl)ethoxymethyl-[(2S)-3-octadecoxy-2-phenylmethoxypropoxy]phosphinic acid
CID 59801651
[2-(2-amino-6-propoxypurin-9-yl)ethoxymethyl-methylphosphoryl]oxymethyl propan-2-yl carbonate
CID 70986314
2-(2-amino-6-methoxypurin-9-yl)ethoxymethyl-methylphosphinic acid;9-[2-[bis(phenylmethoxy)phosphorylmethoxy]ethyl]-6-methoxypurin-2-amine
CID 160868861
2-amino-9-[2-[[(3-chlorophenyl)methoxy-(2-octadecoxyethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one
CID 136953834
9-[2-[[amino(ethoxy)phosphoryl]methoxy]ethyl]-6-N-prop-2-enylpurine-2,6-diamine
CID 143387019
9-[2-[[decoxy(methoxy)phosphoryl]methoxy]ethyl]purin-6-amine
CID 142409966
2-[2-amino-6-(4-butoxyphenyl)sulfanylpurin-9-yl]ethoxymethylphosphonic acid
CID 24888133

Frequently Asked Questions

What is the IUPAC name of 6-chloro-9-[2-(dipropoxyphosphorylmethoxy)ethyl]purin-2-amine?
The IUPAC name of 6-chloro-9-[2-(dipropoxyphosphorylmethoxy)ethyl]purin-2-amine (CID 89383791) is 6-chloro-9-[2-(dipropoxyphosphorylmethoxy)ethyl]purin-2-amine.
What is the SMILES notation for 6-chloro-9-[2-(dipropoxyphosphorylmethoxy)ethyl]purin-2-amine?
The canonical SMILES for 6-chloro-9-[2-(dipropoxyphosphorylmethoxy)ethyl]purin-2-amine is CCCOP(=O)(COCCn1cnc2c(Cl)nc(N)nc21)OCCC.
What is the InChIKey of 6-chloro-9-[2-(dipropoxyphosphorylmethoxy)ethyl]purin-2-amine?
The InChIKey is BJDBQERXBOFSOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23ClN5O4P/c1-3-6-23-25(21,24-7-4-2)10-22-8-5-20-9-17-11-12(15)18-14(16)19-13(11)20/h9H,3-8,10H2,1-2H3,(H2,16,18,19).
What are the key properties of 6-chloro-9-[2-(dipropoxyphosphorylmethoxy)ethyl]purin-2-amine?
6-chloro-9-[2-(dipropoxyphosphorylmethoxy)ethyl]purin-2-amine has a molecular weight of 391.80 g/mol, XLogP of 3.08, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-9-[2-(dipropoxyphosphorylmethoxy)ethyl]purin-2-amine is sourced from PubChem (CID 89383791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).