2-amino-9-[2-(1-diethoxyphosphoryl-2-hydroxyethoxy)ethyl]-1H-purin-6-one

C13H22N5O6P — CID 135503868

IUPAC2-amino-9-[2-(1-diethoxyphosphoryl-2-hydroxyethoxy)ethyl]-1H-purin-6-one
SMILESCCOP(=O)(OCC)C(CO)OCCn1cnc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C13H22N5O6P/c1-3-23-25(21,24-4-2)9(7-19)22-6-5-18-8-15-10-11(18)16-13(14)17-12(10)20/h8-9,19H,3-7H2,1-2H3,(H3,14,16,17,20)
InChIKeyYURTYSPKUJTEID-UHFFFAOYSA-N
MW375.32 g/mol
LogP0.30
Rot. Bonds10

About 2-amino-9-[2-(1-diethoxyphosphoryl-2-hydroxyethoxy)ethyl]-1H-purin-6-one

2-amino-9-[2-(1-diethoxyphosphoryl-2-hydroxyethoxy)ethyl]-1H-purin-6-one (PubChem CID 135503868) has the molecular formula C13H22N5O6P and a molecular weight of 375.32 g/mol. Its IUPAC name is 2-amino-9-[2-(1-diethoxyphosphoryl-2-hydroxyethoxy)ethyl]-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-[2-(1-diethoxyphosphoryl-2-hydroxyethoxy)ethyl]-1H-purin-6-one
PubChem CID135503868
Molecular FormulaC13H22N5O6P
Molecular Weight375.32 g/mol
Exact Mass375.13
IUPAC Name2-amino-9-[2-(1-diethoxyphosphoryl-2-hydroxyethoxy)ethyl]-1H-purin-6-one
SMILESCCOP(=O)(OCC)C(CO)OCCn1cnc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C13H22N5O6P/c1-3-23-25(21,24-4-2)9(7-19)22-6-5-18-8-15-10-11(18)16-13(14)17-12(10)20/h8-9,19H,3-7H2,1-2H3,(H3,14,16,17,20)
InChIKeyYURTYSPKUJTEID-UHFFFAOYSA-N
XLogP0.30
TPSA154.58 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.32
LogP ≤ 50.30
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-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxy]propylphosphonic acid
CID 135867622
2-amino-9-[[(2R)-4-diethoxyphosphoryl-1-hydroxybutan-2-yl]oxymethyl]-1H-purin-6-one
CID 135531228
[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxy-phenylmethyl]phosphonic acid
CID 135409020
2-amino-9-(2-hydroxyethyl)-1H-purin-6-one;ethane;methanol
CID 153365638
2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-(2-methoxyethoxy)phosphinic acid
CID 136953841
2-amino-9-(1,3-dihydroxypropan-2-yloxymethyl)-1H-purin-6-one
CID 135398740
2-amino-9-[(3R)-3-fluoro-4-hydroxybutyl]-1H-purin-6-one
CID 136756733
2-amino-9-ethyl-1H-purin-6-one
CID 135415584
4-amino-1-[2-(1-diethoxyphosphoryl-2-hydroxyethoxy)ethyl]pyrimidin-2-one
CID 10640513
[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(2S)-2-(ethoxyamino)propanoyl]oxyphosphoryl] (2S)-2-(ethoxyamino)propanoate
CID 137002257
[1-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxypropan-2-yl]oxymethylphosphonic acid
CID 135524540
2-amino-9-[3-((19F)fluoromethyl)-4-hydroxybutyl]-1H-purin-6-one
CID 136771556

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[2-(1-diethoxyphosphoryl-2-hydroxyethoxy)ethyl]-1H-purin-6-one?
The IUPAC name of 2-amino-9-[2-(1-diethoxyphosphoryl-2-hydroxyethoxy)ethyl]-1H-purin-6-one (CID 135503868) is 2-amino-9-[2-(1-diethoxyphosphoryl-2-hydroxyethoxy)ethyl]-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-[2-(1-diethoxyphosphoryl-2-hydroxyethoxy)ethyl]-1H-purin-6-one?
The canonical SMILES for 2-amino-9-[2-(1-diethoxyphosphoryl-2-hydroxyethoxy)ethyl]-1H-purin-6-one is CCOP(=O)(OCC)C(CO)OCCn1cnc2c(=O)[nH]c(N)nc21.
What is the InChIKey of 2-amino-9-[2-(1-diethoxyphosphoryl-2-hydroxyethoxy)ethyl]-1H-purin-6-one?
The InChIKey is YURTYSPKUJTEID-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N5O6P/c1-3-23-25(21,24-4-2)9(7-19)22-6-5-18-8-15-10-11(18)16-13(14)17-12(10)20/h8-9,19H,3-7H2,1-2H3,(H3,14,16,17,20).
What are the key properties of 2-amino-9-[2-(1-diethoxyphosphoryl-2-hydroxyethoxy)ethyl]-1H-purin-6-one?
2-amino-9-[2-(1-diethoxyphosphoryl-2-hydroxyethoxy)ethyl]-1H-purin-6-one has a molecular weight of 375.32 g/mol, XLogP of 0.30, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[2-(1-diethoxyphosphoryl-2-hydroxyethoxy)ethyl]-1H-purin-6-one is sourced from PubChem (CID 135503868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).