[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-methoxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphinothioyl] [4-[(1R)-1,2-dihydroxyethyl]-2,3,5-trihydroxy-6-oxabicyclo[3.2.0]heptan-7-yl] hydrogen phosphate

C20H31N5O15P2S — CID 167120755

IUPAC[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-methoxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphinothioyl] [4-[(1R)-1,2-dihydroxyethyl]-2,3,5-trihydroxy-6-oxabicyclo[3.2.0]heptan-7-yl] hydrogen phosphate
SMILESCO[C@]1(C)[C@H](O)[C@@H](COP(O)(=S)OP(=O)(O)OC2OC3(O)C(C(O)CO)C(O)C(O)C23)O[C@H]1n1cnc2c(N)ncnc21
InChIInChI=1S/C20H31N5O15P2S/c1-19(35-2)14(30)8(37-18(19)25-6-24-11-15(21)22-5-23-16(11)25)4-36-42(34,43)40-41(32,33)39-17-10-13(29)12(28)9(7(27)3-26)20(10,31)38-17/h5-10,12-14,17-18,26-31H,3-4H2,1-2H3,(H,32,33)(H,34,43)(H2,21,22,23)/t7?,8-,9?,10?,12?,13?,14-,17?,18-,19-,20?,42?/m1/s1
InChIKeyWFRZPAZUXNXXFQ-BTZOOWFVSA-N
MW675.50 g/mol
LogP-3.20
Rot. Bonds11

About [[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-methoxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphinothioyl] [4-[(1R)-1,2-dihydroxyethyl]-2,3,5-trihydroxy-6-oxabicyclo[3.2.0]heptan-7-yl] hydrogen phosphate

[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-methoxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphinothioyl] [4-[(1R)-1,2-dihydroxyethyl]-2,3,5-trihydroxy-6-oxabicyclo[3.2.0]heptan-7-yl] hydrogen phosphate (PubChem CID 167120755) has the molecular formula C20H31N5O15P2S and a molecular weight of 675.50 g/mol. Its IUPAC name is [[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-methoxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphinothioyl] [4-[(1R)-1,2-dihydroxyethyl]-2,3,5-trihydroxy-6-oxabicyclo[3.2.0]heptan-7-yl] hydrogen phosphate.

Molecular Properties

Compound Name[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-methoxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphinothioyl] [4-[(1R)-1,2-dihydroxyethyl]-2,3,5-trihydroxy-6-oxabicyclo[3.2.0]heptan-7-yl] hydrogen phosphate
PubChem CID167120755
Molecular FormulaC20H31N5O15P2S
Molecular Weight675.50 g/mol
Exact Mass675.10
IUPAC Name[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-methoxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphinothioyl] [4-[(1R)-1,2-dihydroxyethyl]-2,3,5-trihydroxy-6-oxabicyclo[3.2.0]heptan-7-yl] hydrogen phosphate
SMILESCO[C@]1(C)[C@H](O)[C@@H](COP(O)(=S)OP(=O)(O)OC2OC3(O)C(C(O)CO)C(O)C(O)C23)O[C@H]1n1cnc2c(N)ncnc21
InChIInChI=1S/C20H31N5O15P2S/c1-19(35-2)14(30)8(37-18(19)25-6-24-11-15(21)22-5-23-16(11)25)4-36-42(34,43)40-41(32,33)39-17-10-13(29)12(28)9(7(27)3-26)20(10,31)38-17/h5-10,12-14,17-18,26-31H,3-4H2,1-2H3,(H,32,33)(H,34,43)(H2,21,22,23)/t7?,8-,9?,10?,12?,13?,14-,17?,18-,19-,20?,42?/m1/s1
InChIKeyWFRZPAZUXNXXFQ-BTZOOWFVSA-N
XLogP-3.20
TPSA303.91 Ų
H-Bond Donors9
H-Bond Acceptors19
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500675.50
LogP ≤ 5-3.20
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze [[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-methoxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphinothioyl] [4-[(1R)-1,2-dihydroxyethyl]-2,3,5-trihydroxy-6-oxabicyclo[3.2.0]heptan-7-yl] 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

[[(2R,3S,4R,5R)-4-amino-5-(6-aminopurin-9-yl)-3-methoxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [4-[(1R)-1,2-dihydroxyethyl]-2,3,5-trihydroxy-6-oxabicyclo[3.2.0]heptan-7-yl] hydrogen phosphate
CID 167120923
[[(2S,3R,4R,5R)-5-(7-amino-[1,2]thiazolo[4,3-d]pyrimidin-3-yl)-4-fluoro-4-methyl-3-(methylamino)oxolan-2-yl]methoxy-hydroxyphosphinothioyl] [4-[(1R)-1,2-dihydroxyethyl]-2,3,5-trihydroxy-6-oxabicyclo[3.2.0]heptan-7-yl] hydrogen phosphate
CID 167121083
[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [(2S,4S,5S)-6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate
CID 153285921
[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxepan-2-yl] hydrogen phosphate
CID 167121138
[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-cyclopropyl-2-fluoro-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate
CID 167121209
(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-methoxy-4-methyloxolan-3-ol
CID 3009859
[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-3-hydroxy-2-methyl-4-prop-1-en-2-yloxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate
CID 167120982
[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxepan-2-yl] hydrogen phosphate
CID 167121137
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-(methylamino)oxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate
CID 176613069
[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2S,4S,5S)-6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate
CID 176760140
[[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2S,5S)-6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate
CID 163715181
[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2S,4S,5S)-6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate
CID 153285943

Frequently Asked Questions

What is the IUPAC name of [[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-methoxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphinothioyl] [4-[(1R)-1,2-dihydroxyethyl]-2,3,5-trihydroxy-6-oxabicyclo[3.2.0]heptan-7-yl] hydrogen phosphate?
The IUPAC name of [[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-methoxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphinothioyl] [4-[(1R)-1,2-dihydroxyethyl]-2,3,5-trihydroxy-6-oxabicyclo[3.2.0]heptan-7-yl] hydrogen phosphate (CID 167120755) is [[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-methoxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphinothioyl] [4-[(1R)-1,2-dihydroxyethyl]-2,3,5-trihydroxy-6-oxabicyclo[3.2.0]heptan-7-yl] hydrogen phosphate.
What is the SMILES notation for [[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-methoxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphinothioyl] [4-[(1R)-1,2-dihydroxyethyl]-2,3,5-trihydroxy-6-oxabicyclo[3.2.0]heptan-7-yl] hydrogen phosphate?
The canonical SMILES for [[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-methoxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphinothioyl] [4-[(1R)-1,2-dihydroxyethyl]-2,3,5-trihydroxy-6-oxabicyclo[3.2.0]heptan-7-yl] hydrogen phosphate is CO[C@]1(C)[C@H](O)[C@@H](COP(O)(=S)OP(=O)(O)OC2OC3(O)C(C(O)CO)C(O)C(O)C23)O[C@H]1n1cnc2c(N)ncnc21.
What is the InChIKey of [[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-methoxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphinothioyl] [4-[(1R)-1,2-dihydroxyethyl]-2,3,5-trihydroxy-6-oxabicyclo[3.2.0]heptan-7-yl] hydrogen phosphate?
The InChIKey is WFRZPAZUXNXXFQ-BTZOOWFVSA-N. The full InChI is InChI=1S/C20H31N5O15P2S/c1-19(35-2)14(30)8(37-18(19)25-6-24-11-15(21)22-5-23-16(11)25)4-36-42(34,43)40-41(32,33)39-17-10-13(29)12(28)9(7(27)3-26)20(10,31)38-17/h5-10,12-14,17-18,26-31H,3-4H2,1-2H3,(H,32,33)(H,34,43)(H2,21,22,23)/t7?,8-,9?,10?,12?,13?,14-,17?,18-,19-,20?,42?/m1/s1.
What are the key properties of [[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-methoxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphinothioyl] [4-[(1R)-1,2-dihydroxyethyl]-2,3,5-trihydroxy-6-oxabicyclo[3.2.0]heptan-7-yl] hydrogen phosphate?
[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-methoxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphinothioyl] [4-[(1R)-1,2-dihydroxyethyl]-2,3,5-trihydroxy-6-oxabicyclo[3.2.0]heptan-7-yl] hydrogen phosphate has a molecular weight of 675.50 g/mol, XLogP of -3.20, 11 rotatable bonds, 9 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-methoxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphinothioyl] [4-[(1R)-1,2-dihydroxyethyl]-2,3,5-trihydroxy-6-oxabicyclo[3.2.0]heptan-7-yl] hydrogen phosphate is sourced from PubChem (CID 167120755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).