[(1R,3S)-2-[[(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-3-(3-carbamoyl-1H-pyrazol-5-yl)cyclobutyl]methyl dihydrogen phosphate

C19H26N8O9P2S — CID 137452399

IUPAC[(1R,3S)-2-[[(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-3-(3-carbamoyl-1H-pyrazol-5-yl)cyclobutyl]methyl dihydrogen phosphate
SMILESNC(=O)c1cc([C@@H]2C[C@H](COP(=O)(O)O)C2OP(O)(=S)OC[C@@H]2CC[C@H](n3cnc4c(N)ncnc43)O2)[nH]n1
InChIInChI=1S/C19H26N8O9P2S/c20-17-15-19(23-7-22-17)27(8-24-15)14-2-1-10(35-14)6-34-38(32,39)36-16-9(5-33-37(29,30)31)3-11(16)12-4-13(18(21)28)26-25-12/h4,7-11,14,16H,1-3,5-6H2,(H2,21,28)(H,25,26)(H,32,39)(H2,20,22,23)(H2,29,30,31)/t9-,10+,11+,14-,16?,38?/m1/s1
InChIKeyRGZHODOBZNMJAD-ABQINLDGSA-N
MW604.48 g/mol
LogP0.44
Rot. Bonds11

About [(1R,3S)-2-[[(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-3-(3-carbamoyl-1H-pyrazol-5-yl)cyclobutyl]methyl dihydrogen phosphate

[(1R,3S)-2-[[(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-3-(3-carbamoyl-1H-pyrazol-5-yl)cyclobutyl]methyl dihydrogen phosphate (PubChem CID 137452399) has the molecular formula C19H26N8O9P2S and a molecular weight of 604.48 g/mol. Its IUPAC name is [(1R,3S)-2-[[(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-3-(3-carbamoyl-1H-pyrazol-5-yl)cyclobutyl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[(1R,3S)-2-[[(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-3-(3-carbamoyl-1H-pyrazol-5-yl)cyclobutyl]methyl dihydrogen phosphate
PubChem CID137452399
Molecular FormulaC19H26N8O9P2S
Molecular Weight604.48 g/mol
Exact Mass604.10
IUPAC Name[(1R,3S)-2-[[(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-3-(3-carbamoyl-1H-pyrazol-5-yl)cyclobutyl]methyl dihydrogen phosphate
SMILESNC(=O)c1cc([C@@H]2C[C@H](COP(=O)(O)O)C2OP(O)(=S)OC[C@@H]2CC[C@H](n3cnc4c(N)ncnc43)O2)[nH]n1
InChIInChI=1S/C19H26N8O9P2S/c20-17-15-19(23-7-22-17)27(8-24-15)14-2-1-10(35-14)6-34-38(32,39)36-16-9(5-33-37(29,30)31)3-11(16)12-4-13(18(21)28)26-25-12/h4,7-11,14,16H,1-3,5-6H2,(H2,21,28)(H,25,26)(H,32,39)(H2,20,22,23)(H2,29,30,31)/t9-,10+,11+,14-,16?,38?/m1/s1
InChIKeyRGZHODOBZNMJAD-ABQINLDGSA-N
XLogP0.44
TPSA256.07 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500604.48
LogP ≤ 50.44
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

CID 131872177
CID 131872177
sodium [[(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
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sodium [(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl [hydroxy(phosphonooxy)phosphoryl] phosphate
CID 23689368
[5-(6-aminopurin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate;butane;ethane;pentan-2-ol
CID 145362148
[(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 57297101
[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 12599
9-[(2R,5S)-5-[2-[amino(hydroxy)phosphinothioyl]oxyethyl]oxolan-2-yl]purin-6-amine
CID 163488341
[[(2S,3R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate
CID 52944171
2 inverted exclamation marka-Deoxyadenosine-5 inverted exclamation marka-monophosphate Sodium salt
CID 156592426
[(2R,3S,5R)-5-(6-amino-8-oxo-7H-purin-9-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] [(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl hydrogen phosphate
CID 175626169
CID 131880854
CID 131880854
[(2S,5R)-5-[6-(2-methoxyethyl)purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate
CID 155703606

Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-2-[[(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-3-(3-carbamoyl-1H-pyrazol-5-yl)cyclobutyl]methyl dihydrogen phosphate?
The IUPAC name of [(1R,3S)-2-[[(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-3-(3-carbamoyl-1H-pyrazol-5-yl)cyclobutyl]methyl dihydrogen phosphate (CID 137452399) is [(1R,3S)-2-[[(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-3-(3-carbamoyl-1H-pyrazol-5-yl)cyclobutyl]methyl dihydrogen phosphate.
What is the SMILES notation for [(1R,3S)-2-[[(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-3-(3-carbamoyl-1H-pyrazol-5-yl)cyclobutyl]methyl dihydrogen phosphate?
The canonical SMILES for [(1R,3S)-2-[[(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-3-(3-carbamoyl-1H-pyrazol-5-yl)cyclobutyl]methyl dihydrogen phosphate is NC(=O)c1cc([C@@H]2C[C@H](COP(=O)(O)O)C2OP(O)(=S)OC[C@@H]2CC[C@H](n3cnc4c(N)ncnc43)O2)[nH]n1.
What is the InChIKey of [(1R,3S)-2-[[(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-3-(3-carbamoyl-1H-pyrazol-5-yl)cyclobutyl]methyl dihydrogen phosphate?
The InChIKey is RGZHODOBZNMJAD-ABQINLDGSA-N. The full InChI is InChI=1S/C19H26N8O9P2S/c20-17-15-19(23-7-22-17)27(8-24-15)14-2-1-10(35-14)6-34-38(32,39)36-16-9(5-33-37(29,30)31)3-11(16)12-4-13(18(21)28)26-25-12/h4,7-11,14,16H,1-3,5-6H2,(H2,21,28)(H,25,26)(H,32,39)(H2,20,22,23)(H2,29,30,31)/t9-,10+,11+,14-,16?,38?/m1/s1.
What are the key properties of [(1R,3S)-2-[[(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-3-(3-carbamoyl-1H-pyrazol-5-yl)cyclobutyl]methyl dihydrogen phosphate?
[(1R,3S)-2-[[(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-3-(3-carbamoyl-1H-pyrazol-5-yl)cyclobutyl]methyl dihydrogen phosphate has a molecular weight of 604.48 g/mol, XLogP of 0.44, 11 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S)-2-[[(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-3-(3-carbamoyl-1H-pyrazol-5-yl)cyclobutyl]methyl dihydrogen phosphate is sourced from PubChem (CID 137452399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).