9-[2-(diethoxyphosphorylmethoxy)butyl]purin-6-amine

C14H24N5O4P — CID 89080666

IUPAC9-[2-(diethoxyphosphorylmethoxy)butyl]purin-6-amine
SMILESCCOP(=O)(COC(CC)Cn1cnc2c(N)ncnc21)OCC
InChIInChI=1S/C14H24N5O4P/c1-4-11(21-10-24(20,22-5-2)23-6-3)7-19-9-18-12-13(15)16-8-17-14(12)19/h8-9,11H,4-7,10H2,1-3H3,(H2,15,16,17)
InChIKeyUDTHILBVHDYPLV-UHFFFAOYSA-N
MW357.35 g/mol
LogP2.43
Rot. Bonds10

About 9-[2-(diethoxyphosphorylmethoxy)butyl]purin-6-amine

9-[2-(diethoxyphosphorylmethoxy)butyl]purin-6-amine (PubChem CID 89080666) has the molecular formula C14H24N5O4P and a molecular weight of 357.35 g/mol. Its IUPAC name is 9-[2-(diethoxyphosphorylmethoxy)butyl]purin-6-amine.

Molecular Properties

Compound Name9-[2-(diethoxyphosphorylmethoxy)butyl]purin-6-amine
PubChem CID89080666
Molecular FormulaC14H24N5O4P
Molecular Weight357.35 g/mol
Exact Mass357.16
IUPAC Name9-[2-(diethoxyphosphorylmethoxy)butyl]purin-6-amine
SMILESCCOP(=O)(COC(CC)Cn1cnc2c(N)ncnc21)OCC
InChIInChI=1S/C14H24N5O4P/c1-4-11(21-10-24(20,22-5-2)23-6-3)7-19-9-18-12-13(15)16-8-17-14(12)19/h8-9,11H,4-7,10H2,1-3H3,(H2,15,16,17)
InChIKeyUDTHILBVHDYPLV-UHFFFAOYSA-N
XLogP2.43
TPSA114.38 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.35
LogP ≤ 52.43
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

9-[(2S)-2-[[ethoxy(2-octadecoxyethoxy)phosphoryl]methoxy]-3-methoxypropyl]purin-6-amine
CID 90429197
[3-(6-aminopurin-9-yl)-2-[di(propan-2-yloxy)phosphorylmethoxy]propyl]-trimethylazanium
CID 11798370
9-[(2R)-2-[[ethoxy-[2-(hexadecyldisulfanyl)ethoxy]phosphoryl]methoxy]propyl]purin-6-amine
CID 155554450
[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(dimethylcarbamoyloxymethoxy)phosphoryl]oxymethyl N,N-dimethylcarbamate
CID 166551601
[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-propoxyphosphoryl]oxymethyl propan-2-yl carbonate
CID 126961732
3-[3-[(2S,3S)-2-amino-3-methylpentanoyl]oxypropoxy-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl]phosphoryl]oxypropyl (2S,3S)-2-amino-3-methylpentanoate
CID 155537958
9-[(2R)-2-[bis[(2-methylpropan-2-yl)oxy]phosphorylmethoxy]propyl]purin-6-amine
CID 172753915
[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(ethoxymethoxy)phosphinic acid
CID 58115296
[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(2-methylpropanoyloxymethoxy)phosphoryl]oxymethyl 2-methylpropanoate;(2R,3R)-2,3-dihydroxybutanedioic acid
CID 46932495
9-[2-(diethoxyphosphorylmethylsulfanyl)ethyl]purin-6-amine
CID 10088910
[(2S)-1-(6-aminopurin-9-yl)-3-propan-2-yloxypropan-2-yl]oxymethyl-methoxyphosphinic acid
CID 89399143
3-(6-aminopurin-9-yl)-2-[[(3-hydroxy-2-phenylmethoxypropoxy)-phenylmethoxyphosphoryl]methoxy]propan-1-ol
CID 90429458

Frequently Asked Questions

What is the IUPAC name of 9-[2-(diethoxyphosphorylmethoxy)butyl]purin-6-amine?
The IUPAC name of 9-[2-(diethoxyphosphorylmethoxy)butyl]purin-6-amine (CID 89080666) is 9-[2-(diethoxyphosphorylmethoxy)butyl]purin-6-amine.
What is the SMILES notation for 9-[2-(diethoxyphosphorylmethoxy)butyl]purin-6-amine?
The canonical SMILES for 9-[2-(diethoxyphosphorylmethoxy)butyl]purin-6-amine is CCOP(=O)(COC(CC)Cn1cnc2c(N)ncnc21)OCC.
What is the InChIKey of 9-[2-(diethoxyphosphorylmethoxy)butyl]purin-6-amine?
The InChIKey is UDTHILBVHDYPLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N5O4P/c1-4-11(21-10-24(20,22-5-2)23-6-3)7-19-9-18-12-13(15)16-8-17-14(12)19/h8-9,11H,4-7,10H2,1-3H3,(H2,15,16,17).
What are the key properties of 9-[2-(diethoxyphosphorylmethoxy)butyl]purin-6-amine?
9-[2-(diethoxyphosphorylmethoxy)butyl]purin-6-amine has a molecular weight of 357.35 g/mol, XLogP of 2.43, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-(diethoxyphosphorylmethoxy)butyl]purin-6-amine is sourced from PubChem (CID 89080666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).