[(5S,7R)-7-(2-amino-6-oxo-1H-purin-9-yl)-5-ethyl-2,6-dioxabicyclo[3.2.1]octan-8-yl] dihydrogen phosphate

C13H18N5O7P — CID 174007229

IUPAC[(5S,7R)-7-(2-amino-6-oxo-1H-purin-9-yl)-5-ethyl-2,6-dioxabicyclo[3.2.1]octan-8-yl] dihydrogen phosphate
SMILESCC[C@]12CCOC(C1OP(=O)(O)O)[C@H](n1cnc3c(=O)[nH]c(N)nc31)O2
InChIInChI=1S/C13H18N5O7P/c1-2-13-3-4-23-7(8(13)25-26(20,21)22)11(24-13)18-5-15-6-9(18)16-12(14)17-10(6)19/h5,7-8,11H,2-4H2,1H3,(H2,20,21,22)(H3,14,16,17,19)/t7?,8?,11-,13+/m1/s1
InChIKeyZVOZILWGOYDYKC-OQJZRBJLSA-N
MW387.29 g/mol
LogP-0.35
Rot. Bonds4

About [(5S,7R)-7-(2-amino-6-oxo-1H-purin-9-yl)-5-ethyl-2,6-dioxabicyclo[3.2.1]octan-8-yl] dihydrogen phosphate

[(5S,7R)-7-(2-amino-6-oxo-1H-purin-9-yl)-5-ethyl-2,6-dioxabicyclo[3.2.1]octan-8-yl] dihydrogen phosphate (PubChem CID 174007229) has the molecular formula C13H18N5O7P and a molecular weight of 387.29 g/mol. Its IUPAC name is [(5S,7R)-7-(2-amino-6-oxo-1H-purin-9-yl)-5-ethyl-2,6-dioxabicyclo[3.2.1]octan-8-yl] dihydrogen phosphate.

Molecular Properties

Compound Name[(5S,7R)-7-(2-amino-6-oxo-1H-purin-9-yl)-5-ethyl-2,6-dioxabicyclo[3.2.1]octan-8-yl] dihydrogen phosphate
PubChem CID174007229
Molecular FormulaC13H18N5O7P
Molecular Weight387.29 g/mol
Exact Mass387.09
IUPAC Name[(5S,7R)-7-(2-amino-6-oxo-1H-purin-9-yl)-5-ethyl-2,6-dioxabicyclo[3.2.1]octan-8-yl] dihydrogen phosphate
SMILESCC[C@]12CCOC(C1OP(=O)(O)O)[C@H](n1cnc3c(=O)[nH]c(N)nc31)O2
InChIInChI=1S/C13H18N5O7P/c1-2-13-3-4-23-7(8(13)25-26(20,21)22)11(24-13)18-5-15-6-9(18)16-12(14)17-10(6)19/h5,7-8,11H,2-4H2,1H3,(H2,20,21,22)(H3,14,16,17,19)/t7?,8?,11-,13+/m1/s1
InChIKeyZVOZILWGOYDYKC-OQJZRBJLSA-N
XLogP-0.35
TPSA174.81 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.29
LogP ≤ 5-0.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(5S,7R)-7-(2-amino-6-oxo-1H-purin-9-yl)-5-ethyl-2,6-dioxabicyclo[3.2.1]octan-8-yl] dihydrogen phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-amino-9-[(1S,7R,8R)-5-ethyl-8-[hydroxy(methoxy)phosphinothioyl]oxy-2,6-dioxabicyclo[3.2.1]octan-7-yl]-1H-purin-6-one
CID 163525773
2-amino-9-[(1S,5S,7R)-8-methoxy-5-propyl-2,6-dioxabicyclo[3.2.1]octan-7-yl]-1H-purin-6-one
CID 136994944
2-amino-9-[(1S,3R)-7-methoxy-1-(methoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-1H-purin-6-one
CID 154009361
2-amino-9-[(1S,3R,7R)-1-(hydroxymethyl)-7-methyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-1H-purin-6-one
CID 136608601
9-[(5S,7R)-5-ethyl-8-[hydroxy(methoxy)phosphinothioyl]oxy-2,6-dioxabicyclo[3.2.1]octan-7-yl]purin-6-amine
CID 88951944
[[(1R,3R)-3-(2-amino-6-oxo-1H-purin-9-yl)-7-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 137043082
[(5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-ethyl-4-methoxyoxolan-3-yl] dihydrogen phosphate
CID 163578547
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-[(1S,3R,4S)-1-(2,2-dimethylpropyl)-7-[(2-methylpropan-2-yl)oxy]-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-1H-purin-6-one
CID 136621847
2-amino-9-[(1S,3R,4R,7S)-1-(2,2-dimethylpropyl)-7-[(2-methylpropan-2-yl)oxy]-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-1H-purin-6-one
CID 158344429
2-amino-9-[(1R)-1-(2,2-dimethylbutyl)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-1H-purin-6-one
CID 146619185
[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
CID 135398727

Frequently Asked Questions

What is the IUPAC name of [(5S,7R)-7-(2-amino-6-oxo-1H-purin-9-yl)-5-ethyl-2,6-dioxabicyclo[3.2.1]octan-8-yl] dihydrogen phosphate?
The IUPAC name of [(5S,7R)-7-(2-amino-6-oxo-1H-purin-9-yl)-5-ethyl-2,6-dioxabicyclo[3.2.1]octan-8-yl] dihydrogen phosphate (CID 174007229) is [(5S,7R)-7-(2-amino-6-oxo-1H-purin-9-yl)-5-ethyl-2,6-dioxabicyclo[3.2.1]octan-8-yl] dihydrogen phosphate.
What is the SMILES notation for [(5S,7R)-7-(2-amino-6-oxo-1H-purin-9-yl)-5-ethyl-2,6-dioxabicyclo[3.2.1]octan-8-yl] dihydrogen phosphate?
The canonical SMILES for [(5S,7R)-7-(2-amino-6-oxo-1H-purin-9-yl)-5-ethyl-2,6-dioxabicyclo[3.2.1]octan-8-yl] dihydrogen phosphate is CC[C@]12CCOC(C1OP(=O)(O)O)[C@H](n1cnc3c(=O)[nH]c(N)nc31)O2.
What is the InChIKey of [(5S,7R)-7-(2-amino-6-oxo-1H-purin-9-yl)-5-ethyl-2,6-dioxabicyclo[3.2.1]octan-8-yl] dihydrogen phosphate?
The InChIKey is ZVOZILWGOYDYKC-OQJZRBJLSA-N. The full InChI is InChI=1S/C13H18N5O7P/c1-2-13-3-4-23-7(8(13)25-26(20,21)22)11(24-13)18-5-15-6-9(18)16-12(14)17-10(6)19/h5,7-8,11H,2-4H2,1H3,(H2,20,21,22)(H3,14,16,17,19)/t7?,8?,11-,13+/m1/s1.
What are the key properties of [(5S,7R)-7-(2-amino-6-oxo-1H-purin-9-yl)-5-ethyl-2,6-dioxabicyclo[3.2.1]octan-8-yl] dihydrogen phosphate?
[(5S,7R)-7-(2-amino-6-oxo-1H-purin-9-yl)-5-ethyl-2,6-dioxabicyclo[3.2.1]octan-8-yl] dihydrogen phosphate has a molecular weight of 387.29 g/mol, XLogP of -0.35, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S,7R)-7-(2-amino-6-oxo-1H-purin-9-yl)-5-ethyl-2,6-dioxabicyclo[3.2.1]octan-8-yl] dihydrogen phosphate is sourced from PubChem (CID 174007229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).