[(2S)-2-[(1R)-1-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxyethoxy]-3-hydroxypropyl] methyl hydrogen phosphate

C11H18N5O8P — CID 137148831

IUPAC[(2S)-2-[(1R)-1-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxyethoxy]-3-hydroxypropyl] methyl hydrogen phosphate
SMILESCOP(=O)(O)OC[C@H](CO)O[C@H](CO)n1cnc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C11H18N5O8P/c1-22-25(20,21)23-4-6(2-17)24-7(3-18)16-5-13-8-9(16)14-11(12)15-10(8)19/h5-7,17-18H,2-4H2,1H3,(H,20,21)(H3,12,14,15,19)/t6-,7+/m0/s1
InChIKeyKISXSDFECREGIF-NKWVEPMBSA-N
MW379.27 g/mol
LogP-1.67
Rot. Bonds9

About [(2S)-2-[(1R)-1-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxyethoxy]-3-hydroxypropyl] methyl hydrogen phosphate

[(2S)-2-[(1R)-1-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxyethoxy]-3-hydroxypropyl] methyl hydrogen phosphate (PubChem CID 137148831) has the molecular formula C11H18N5O8P and a molecular weight of 379.27 g/mol. Its IUPAC name is [(2S)-2-[(1R)-1-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxyethoxy]-3-hydroxypropyl] methyl hydrogen phosphate.

Molecular Properties

Compound Name[(2S)-2-[(1R)-1-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxyethoxy]-3-hydroxypropyl] methyl hydrogen phosphate
PubChem CID137148831
Molecular FormulaC11H18N5O8P
Molecular Weight379.27 g/mol
Exact Mass379.09
IUPAC Name[(2S)-2-[(1R)-1-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxyethoxy]-3-hydroxypropyl] methyl hydrogen phosphate
SMILESCOP(=O)(O)OC[C@H](CO)O[C@H](CO)n1cnc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C11H18N5O8P/c1-22-25(20,21)23-4-6(2-17)24-7(3-18)16-5-13-8-9(16)14-11(12)15-10(8)19/h5-7,17-18H,2-4H2,1H3,(H,20,21)(H3,12,14,15,19)/t6-,7+/m0/s1
InChIKeyKISXSDFECREGIF-NKWVEPMBSA-N
XLogP-1.67
TPSA195.04 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.27
LogP ≤ 5-1.67
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(2S)-2-[(1R)-1-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxyethoxy]-3-hydroxypropyl] methyl hydrogen 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

[[(2S)-2-[(1R)-1-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxyethoxy]-3-hydroxypropoxy]-hydroxyphosphoryl]oxy-[[[[(2S)-2-[(1R)-1-(6-aminopurin-9-yl)-2-hydroxyethoxy]-3-hydroxypropoxy]-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methyl]phosphinic acid
CID 136994055
[[(2S)-2-[(1R)-1-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxyethoxy]-3-hydroxypropyl]-hydroxyphosphoryl]oxy-N-[[[(2S)-2-[(1R)-1-(6-aminopurin-9-yl)-2-hydroxyethoxy]-3-hydroxypropoxy]-hydroxyphosphoryl]oxy-hydroxyphosphoryl]phosphonamidic acid
CID 137060453
1-[2-[[1-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxyethoxy]-hydroxyphosphoryl]oxy-1-hydroxyethyl]-5-methyl-2-oxopyrimidin-4-olate
CID 136772968
2-amino-9-[(1R)-1-[(2S)-1-hydroxy-5-sulfanylpentan-2-yl]oxyethyl]-1H-purin-6-one
CID 142535864
2-amino-9-[1-[(2R)-1,3,4-trihydroxybutan-2-yl]oxyethyl]-1H-purin-6-one
CID 136502764
[(2R,3R)-2-[1-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxyethoxy]-3-[[(2R,3R)-2-[1-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxyethoxy]-3-hydroxybutoxy]-hydroxyphosphinothioyl]oxybutoxy]-oxo-sulfanylphosphanium
CID 137208791
[[(2S)-2-[(1R)-1-(2-amino-6-oxo-1H-purin-9-yl)-2-oxoethoxy]-3-oxopropoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 135445733
[(2R)-2-[1-(2-amino-6-oxo-1H-purin-9-yl)-2-oxoethoxy]-3-oxopropyl] dihydrogen phosphate
CID 137192397
[[(2S)-2-[(1R)-1-(6-aminopurin-9-yl)-2-hydroxyethoxy]-3-hydroxypropoxy]-hydroxyphosphoryl]oxy-N-[[[(2S)-2-[(1R)-1-(6-aminopurin-9-yl)-2-hydroxyethoxy]-3-hydroxypropoxy]-hydroxyphosphoryl]oxy-hydroxyphosphoryl]phosphonamidic acid
CID 90065213
[3-[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-phosphonooxypropyl] 2-[1-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxyethoxy]ethyl hydrogen phosphate
CID 146406792
[[(2R,4S,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2R,3S,5R)-3-[[(2S)-2-[(1R)-1-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxyethoxy]-3-hydroxypropoxy]-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
CID 171447588
2-amino-9-(1-methoxyethyl)-1H-purin-6-one
CID 135996340

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(1R)-1-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxyethoxy]-3-hydroxypropyl] methyl hydrogen phosphate?
The IUPAC name of [(2S)-2-[(1R)-1-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxyethoxy]-3-hydroxypropyl] methyl hydrogen phosphate (CID 137148831) is [(2S)-2-[(1R)-1-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxyethoxy]-3-hydroxypropyl] methyl hydrogen phosphate.
What is the SMILES notation for [(2S)-2-[(1R)-1-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxyethoxy]-3-hydroxypropyl] methyl hydrogen phosphate?
The canonical SMILES for [(2S)-2-[(1R)-1-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxyethoxy]-3-hydroxypropyl] methyl hydrogen phosphate is COP(=O)(O)OC[C@H](CO)O[C@H](CO)n1cnc2c(=O)[nH]c(N)nc21.
What is the InChIKey of [(2S)-2-[(1R)-1-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxyethoxy]-3-hydroxypropyl] methyl hydrogen phosphate?
The InChIKey is KISXSDFECREGIF-NKWVEPMBSA-N. The full InChI is InChI=1S/C11H18N5O8P/c1-22-25(20,21)23-4-6(2-17)24-7(3-18)16-5-13-8-9(16)14-11(12)15-10(8)19/h5-7,17-18H,2-4H2,1H3,(H,20,21)(H3,12,14,15,19)/t6-,7+/m0/s1.
What are the key properties of [(2S)-2-[(1R)-1-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxyethoxy]-3-hydroxypropyl] methyl hydrogen phosphate?
[(2S)-2-[(1R)-1-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxyethoxy]-3-hydroxypropyl] methyl hydrogen phosphate has a molecular weight of 379.27 g/mol, XLogP of -1.67, 9 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(1R)-1-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxyethoxy]-3-hydroxypropyl] methyl hydrogen phosphate is sourced from PubChem (CID 137148831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).