2-amino-9-[5-(diethoxyphosphanylmethoxy)-5-ethenyl-3-hydroxyoxolan-2-yl]-1H-purin-6-one

C16H24N5O6P — CID 143605619

IUPAC2-amino-9-[5-(diethoxyphosphanylmethoxy)-5-ethenyl-3-hydroxyoxolan-2-yl]-1H-purin-6-one
SMILESC=CC1(OCP(OCC)OCC)CC(O)C(n2cnc3c(=O)[nH]c(N)nc32)O1
InChIInChI=1S/C16H24N5O6P/c1-4-16(24-9-28(25-5-2)26-6-3)7-10(22)14(27-16)21-8-18-11-12(21)19-15(17)20-13(11)23/h4,8,10,14,22H,1,5-7,9H2,2-3H3,(H3,17,19,20,23)
InChIKeyAACFFPZVCACMQC-UHFFFAOYSA-N
MW413.37 g/mol
LogP1.22
Rot. Bonds9

About 2-amino-9-[5-(diethoxyphosphanylmethoxy)-5-ethenyl-3-hydroxyoxolan-2-yl]-1H-purin-6-one

2-amino-9-[5-(diethoxyphosphanylmethoxy)-5-ethenyl-3-hydroxyoxolan-2-yl]-1H-purin-6-one (PubChem CID 143605619) has the molecular formula C16H24N5O6P and a molecular weight of 413.37 g/mol. Its IUPAC name is 2-amino-9-[5-(diethoxyphosphanylmethoxy)-5-ethenyl-3-hydroxyoxolan-2-yl]-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-[5-(diethoxyphosphanylmethoxy)-5-ethenyl-3-hydroxyoxolan-2-yl]-1H-purin-6-one
PubChem CID143605619
Molecular FormulaC16H24N5O6P
Molecular Weight413.37 g/mol
Exact Mass413.15
IUPAC Name2-amino-9-[5-(diethoxyphosphanylmethoxy)-5-ethenyl-3-hydroxyoxolan-2-yl]-1H-purin-6-one
SMILESC=CC1(OCP(OCC)OCC)CC(O)C(n2cnc3c(=O)[nH]c(N)nc32)O1
InChIInChI=1S/C16H24N5O6P/c1-4-16(24-9-28(25-5-2)26-6-3)7-10(22)14(27-16)21-8-18-11-12(21)19-15(17)20-13(11)23/h4,8,10,14,22H,1,5-7,9H2,2-3H3,(H3,17,19,20,23)
InChIKeyAACFFPZVCACMQC-UHFFFAOYSA-N
XLogP1.22
TPSA146.74 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.37
LogP ≤ 51.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

2-amino-9-[(5S)-3-hydroxy-5-methyl-5-(phenylmethoxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 169190541
[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl formate
CID 137148910
2-amino-9-[(2R,3R,4S,5R)-5-(aminomethyl)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-1H-purin-6-one
CID 137271328
2-amino-9-[(2R,3R,4S,5S)-3-hydroxy-4,5-bis(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 136928994
2-amino-9-[(2R,3R,4S,5R)-3-amino-4-hydroxy-5-(hydroxymethyl)-5-methoxyoxolan-2-yl]-1H-purin-6-one
CID 137277013
2-amino-9-(3,4-dihydroxy-5-propyloxolan-2-yl)-1H-purin-6-one
CID 137081388
2-amino-9-[(2R,3S,4R)-3-fluoro-4-hydroxy-5,5-bis(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135509825
2-amino-9-[(2R,3R,4R,5R)-3-[1-(4-chlorophenyl)-4-ethoxypiperidin-4-yl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135451785
2-amino-9-[(2R,3R,4R)-3-hydroxy-4-(hydroxymethyl)oxetan-2-yl]-1H-purin-6-one
CID 135797824
2-amino-9-[(2R,4S,5R)-5-ethyl-4-methyl-3-trimethylsilyloxyoxolan-2-yl]-1H-purin-6-one
CID 136608592
2-amino-9-[7-hydroxy-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-1H-purin-6-one
CID 135752493
2-amino-9-[(2R,3S,5S)-3-hydroxy-5-(hydroxymethyl)-4-methyloxolan-2-yl]-1H-purin-6-one
CID 137067944

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[5-(diethoxyphosphanylmethoxy)-5-ethenyl-3-hydroxyoxolan-2-yl]-1H-purin-6-one?
The IUPAC name of 2-amino-9-[5-(diethoxyphosphanylmethoxy)-5-ethenyl-3-hydroxyoxolan-2-yl]-1H-purin-6-one (CID 143605619) is 2-amino-9-[5-(diethoxyphosphanylmethoxy)-5-ethenyl-3-hydroxyoxolan-2-yl]-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-[5-(diethoxyphosphanylmethoxy)-5-ethenyl-3-hydroxyoxolan-2-yl]-1H-purin-6-one?
The canonical SMILES for 2-amino-9-[5-(diethoxyphosphanylmethoxy)-5-ethenyl-3-hydroxyoxolan-2-yl]-1H-purin-6-one is C=CC1(OCP(OCC)OCC)CC(O)C(n2cnc3c(=O)[nH]c(N)nc32)O1.
What is the InChIKey of 2-amino-9-[5-(diethoxyphosphanylmethoxy)-5-ethenyl-3-hydroxyoxolan-2-yl]-1H-purin-6-one?
The InChIKey is AACFFPZVCACMQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N5O6P/c1-4-16(24-9-28(25-5-2)26-6-3)7-10(22)14(27-16)21-8-18-11-12(21)19-15(17)20-13(11)23/h4,8,10,14,22H,1,5-7,9H2,2-3H3,(H3,17,19,20,23).
What are the key properties of 2-amino-9-[5-(diethoxyphosphanylmethoxy)-5-ethenyl-3-hydroxyoxolan-2-yl]-1H-purin-6-one?
2-amino-9-[5-(diethoxyphosphanylmethoxy)-5-ethenyl-3-hydroxyoxolan-2-yl]-1H-purin-6-one has a molecular weight of 413.37 g/mol, XLogP of 1.22, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[5-(diethoxyphosphanylmethoxy)-5-ethenyl-3-hydroxyoxolan-2-yl]-1H-purin-6-one is sourced from PubChem (CID 143605619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).