2-amino-9-[[(2R)-4-diethoxyphosphoryl-1-hydroxybutan-2-yl]oxymethyl]-1H-purin-6-one

C14H24N5O6P — CID 135531228

IUPAC2-amino-9-[[(2R)-4-diethoxyphosphoryl-1-hydroxybutan-2-yl]oxymethyl]-1H-purin-6-one
SMILESCCOP(=O)(CC[C@H](CO)OCn1cnc2c(=O)[nH]c(N)nc21)OCC
InChIInChI=1S/C14H24N5O6P/c1-3-24-26(22,25-4-2)6-5-10(7-20)23-9-19-8-16-11-12(19)17-14(15)18-13(11)21/h8,10,20H,3-7,9H2,1-2H3,(H3,15,17,18,21)/t10-/m1/s1
InChIKeyKDVRWINDTUMUNP-SNVBAGLBSA-N
MW389.35 g/mol
LogP0.69
Rot. Bonds11

About 2-amino-9-[[(2R)-4-diethoxyphosphoryl-1-hydroxybutan-2-yl]oxymethyl]-1H-purin-6-one

2-amino-9-[[(2R)-4-diethoxyphosphoryl-1-hydroxybutan-2-yl]oxymethyl]-1H-purin-6-one (PubChem CID 135531228) has the molecular formula C14H24N5O6P and a molecular weight of 389.35 g/mol. Its IUPAC name is 2-amino-9-[[(2R)-4-diethoxyphosphoryl-1-hydroxybutan-2-yl]oxymethyl]-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-[[(2R)-4-diethoxyphosphoryl-1-hydroxybutan-2-yl]oxymethyl]-1H-purin-6-one
PubChem CID135531228
Molecular FormulaC14H24N5O6P
Molecular Weight389.35 g/mol
Exact Mass389.15
IUPAC Name2-amino-9-[[(2R)-4-diethoxyphosphoryl-1-hydroxybutan-2-yl]oxymethyl]-1H-purin-6-one
SMILESCCOP(=O)(CC[C@H](CO)OCn1cnc2c(=O)[nH]c(N)nc21)OCC
InChIInChI=1S/C14H24N5O6P/c1-3-24-26(22,25-4-2)6-5-10(7-20)23-9-19-8-16-11-12(19)17-14(15)18-13(11)21/h8,10,20H,3-7,9H2,1-2H3,(H3,15,17,18,21)/t10-/m1/s1
InChIKeyKDVRWINDTUMUNP-SNVBAGLBSA-N
XLogP0.69
TPSA154.58 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.35
LogP ≤ 50.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

2-amino-9-[(1-hydroxy-4-phosphonatobutan-2-yl)oxymethyl]-1H-purin-6-one;hydron
CID 173361717
2-amino-9-(1-hydroxyhexan-2-yloxymethyl)-1H-purin-6-one
CID 135749844
2-amino-9-(1,3-dihydroxypropan-2-yloxymethyl)-1H-purin-6-one
CID 135398740
2-amino-9-(1,3-dihydroxypropan-2-yloxymethyl)-1H-purin-6-one;2-amino-9-[4-hydroxy-2-(hydroxymethyl)butyl]-1H-purin-6-one
CID 135542231
2-amino-9-[2-(1-diethoxyphosphoryl-2-hydroxyethoxy)ethyl]-1H-purin-6-one
CID 135503868
[(2S)-2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropyl] (2R)-2-amino-3-methylbutanoate
CID 135543634
2-amino-9-[[1-(4-chlorophenoxy)-3-hydroxypropan-2-yl]oxymethyl]-1H-purin-6-one
CID 135745173
[1-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxypropan-2-yl]oxymethylphosphonic acid
CID 135524540
[(2S)-2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropoxy]-(2-octadecoxyethoxycarbonyl)phosphinic acid
CID 135545962
[3-(2-amino-2-ethylbutanoyl)oxy-2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]propyl] 2-amino-2-ethylbutanoate
CID 135704742
2-amino-9-[[(2R,3R)-4-fluoro-1,3-dihydroxybutan-2-yl]oxymethyl]-1H-purin-6-one
CID 136768433
ethyl 2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethyl-(2-diethoxyphosphorylethyl)amino]acetate
CID 136623210

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[[(2R)-4-diethoxyphosphoryl-1-hydroxybutan-2-yl]oxymethyl]-1H-purin-6-one?
The IUPAC name of 2-amino-9-[[(2R)-4-diethoxyphosphoryl-1-hydroxybutan-2-yl]oxymethyl]-1H-purin-6-one (CID 135531228) is 2-amino-9-[[(2R)-4-diethoxyphosphoryl-1-hydroxybutan-2-yl]oxymethyl]-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-[[(2R)-4-diethoxyphosphoryl-1-hydroxybutan-2-yl]oxymethyl]-1H-purin-6-one?
The canonical SMILES for 2-amino-9-[[(2R)-4-diethoxyphosphoryl-1-hydroxybutan-2-yl]oxymethyl]-1H-purin-6-one is CCOP(=O)(CC[C@H](CO)OCn1cnc2c(=O)[nH]c(N)nc21)OCC.
What is the InChIKey of 2-amino-9-[[(2R)-4-diethoxyphosphoryl-1-hydroxybutan-2-yl]oxymethyl]-1H-purin-6-one?
The InChIKey is KDVRWINDTUMUNP-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H24N5O6P/c1-3-24-26(22,25-4-2)6-5-10(7-20)23-9-19-8-16-11-12(19)17-14(15)18-13(11)21/h8,10,20H,3-7,9H2,1-2H3,(H3,15,17,18,21)/t10-/m1/s1.
What are the key properties of 2-amino-9-[[(2R)-4-diethoxyphosphoryl-1-hydroxybutan-2-yl]oxymethyl]-1H-purin-6-one?
2-amino-9-[[(2R)-4-diethoxyphosphoryl-1-hydroxybutan-2-yl]oxymethyl]-1H-purin-6-one has a molecular weight of 389.35 g/mol, XLogP of 0.69, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[[(2R)-4-diethoxyphosphoryl-1-hydroxybutan-2-yl]oxymethyl]-1H-purin-6-one is sourced from PubChem (CID 135531228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).