[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-5-ethyl-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate

C12H18N5O7P — CID 137229341

IUPAC[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-5-ethyl-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
SMILESCC[C@]1(n2cnc3c(=O)[nH]c(N)nc32)C[C@H](O)[C@@H](COP(=O)(O)O)O1
InChIInChI=1S/C12H18N5O7P/c1-2-12(3-6(18)7(24-12)4-23-25(20,21)22)17-5-14-8-9(17)15-11(13)16-10(8)19/h5-7,18H,2-4H2,1H3,(H2,20,21,22)(H3,13,15,16,19)/t6-,7+,12+/m0/s1
InChIKeyCYWDHHRQYARSMJ-QRPMWFLTSA-N
MW375.28 g/mol
LogP-0.98
Rot. Bonds5

About [(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-5-ethyl-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate

[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-5-ethyl-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate (PubChem CID 137229341) has the molecular formula C12H18N5O7P and a molecular weight of 375.28 g/mol. Its IUPAC name is [(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-5-ethyl-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-5-ethyl-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
PubChem CID137229341
Molecular FormulaC12H18N5O7P
Molecular Weight375.28 g/mol
Exact Mass375.09
IUPAC Name[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-5-ethyl-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
SMILESCC[C@]1(n2cnc3c(=O)[nH]c(N)nc32)C[C@H](O)[C@@H](COP(=O)(O)O)O1
InChIInChI=1S/C12H18N5O7P/c1-2-12(3-6(18)7(24-12)4-23-25(20,21)22)17-5-14-8-9(17)15-11(13)16-10(8)19/h5-7,18H,2-4H2,1H3,(H2,20,21,22)(H3,13,15,16,19)/t6-,7+,12+/m0/s1
InChIKeyCYWDHHRQYARSMJ-QRPMWFLTSA-N
XLogP-0.98
TPSA185.81 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.28
LogP ≤ 5-0.98
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-5-ethyl-3-hydroxyoxolan-2-yl]methyl 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

[5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-3-methoxyoxolan-2-yl]methyl dihydrogen phosphate
CID 155898219
[(2S,3S,4R,5S)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 136847914
[(2R,3R,4R,5R)-5-(2-(15N)azanyl-6-oxo-1H-purin-9-yl)-3,4-dihydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methyl dihydrogen phosphate
CID 172897620
[(2R,3S,6R)-6-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxan-2-yl]methyl dihydrogen phosphate
CID 137350163
CID 135887834
CID 135887834
[(2R,3S,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxan-2-yl]methyl dihydrogen phosphate
CID 137348898
(2-amino-6-oxo-1H-purin-9-yl) [(2S,4S,5R)-2,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] hydrogen phosphate
CID 174646959
[(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-(ethoxymethyl)-4-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 169308653
[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-5-hexadecyl-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
CID 171421237
2-amino-9-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-methylsilyloxolan-2-yl]-1H-purin-6-one
CID 151969304
[[(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-5-ethyl-3,4-dihydroxyoxolan-2-yl]-aminooxymethyl] dihydrogen phosphate
CID 137146574
[(2S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 135566825

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-5-ethyl-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The IUPAC name of [(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-5-ethyl-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate (CID 137229341) is [(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-5-ethyl-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-5-ethyl-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The canonical SMILES for [(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-5-ethyl-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate is CC[C@]1(n2cnc3c(=O)[nH]c(N)nc32)C[C@H](O)[C@@H](COP(=O)(O)O)O1.
What is the InChIKey of [(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-5-ethyl-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The InChIKey is CYWDHHRQYARSMJ-QRPMWFLTSA-N. The full InChI is InChI=1S/C12H18N5O7P/c1-2-12(3-6(18)7(24-12)4-23-25(20,21)22)17-5-14-8-9(17)15-11(13)16-10(8)19/h5-7,18H,2-4H2,1H3,(H2,20,21,22)(H3,13,15,16,19)/t6-,7+,12+/m0/s1.
What are the key properties of [(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-5-ethyl-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate?
[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-5-ethyl-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate has a molecular weight of 375.28 g/mol, XLogP of -0.98, 5 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-5-ethyl-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 137229341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).