[(2S,5R)-5-(4-carbamoyl-5-hydroxyimidazol-1-yl)oxolan-2-yl]methyl dihydrogen phosphate

C9H14N3O7P — CID 146511040

IUPAC[(2S,5R)-5-(4-carbamoyl-5-hydroxyimidazol-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
SMILESNC(=O)c1ncn([C@H]2CC[C@@H](COP(=O)(O)O)O2)c1O
InChIInChI=1S/C9H14N3O7P/c10-8(13)7-9(14)12(4-11-7)6-2-1-5(19-6)3-18-20(15,16)17/h4-6,14H,1-3H2,(H2,10,13)(H2,15,16,17)/t5-,6+/m0/s1
InChIKeyXIIRSFYSDLAOQY-NTSWFWBYSA-N
MW307.20 g/mol
LogP-0.53
Rot. Bonds5

About [(2S,5R)-5-(4-carbamoyl-5-hydroxyimidazol-1-yl)oxolan-2-yl]methyl dihydrogen phosphate

[(2S,5R)-5-(4-carbamoyl-5-hydroxyimidazol-1-yl)oxolan-2-yl]methyl dihydrogen phosphate (PubChem CID 146511040) has the molecular formula C9H14N3O7P and a molecular weight of 307.20 g/mol. Its IUPAC name is [(2S,5R)-5-(4-carbamoyl-5-hydroxyimidazol-1-yl)oxolan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[(2S,5R)-5-(4-carbamoyl-5-hydroxyimidazol-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
PubChem CID146511040
Molecular FormulaC9H14N3O7P
Molecular Weight307.20 g/mol
Exact Mass307.06
IUPAC Name[(2S,5R)-5-(4-carbamoyl-5-hydroxyimidazol-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
SMILESNC(=O)c1ncn([C@H]2CC[C@@H](COP(=O)(O)O)O2)c1O
InChIInChI=1S/C9H14N3O7P/c10-8(13)7-9(14)12(4-11-7)6-2-1-5(19-6)3-18-20(15,16)17/h4-6,14H,1-3H2,(H2,10,13)(H2,15,16,17)/t5-,6+/m0/s1
InChIKeyXIIRSFYSDLAOQY-NTSWFWBYSA-N
XLogP-0.53
TPSA157.13 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.20
LogP ≤ 5-0.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[(2S,5R)-5-(4-carbamoyl-5-hydroxyimidazol-1-yl)oxolan-2-yl]ethylphosphonic acid
CID 146511240
[[(2S,5R)-5-(5-amino-4-carbamoylimidazol-1-yl)oxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate
CID 170152653
acetylene;[5-(6-amino-2-fluoropurin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate;ethane
CID 169190106
[(2S,5R)-5-[6-(2-methoxyethyl)purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate
CID 155703606
[(2S,5R)-5-[6-(4-aminobutylamino)purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate
CID 101140941
[(2S,5R)-5-(6-amino-3,6-dihydropurin-9-yl)oxolan-2-yl]methyl hydroxy hydrogen phosphate
CID 174083697
[5-(6-aminopurin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate;butane;ethane;pentan-2-ol
CID 145362148
[(2R,5S)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 6993211
[[(2S,5S)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 136722914
sodium [(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl [hydroxy(phosphonooxy)phosphoryl] phosphate
CID 23689368
CID 131872177
CID 131872177
sodium [[(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 46176227

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-5-(4-carbamoyl-5-hydroxyimidazol-1-yl)oxolan-2-yl]methyl dihydrogen phosphate?
The IUPAC name of [(2S,5R)-5-(4-carbamoyl-5-hydroxyimidazol-1-yl)oxolan-2-yl]methyl dihydrogen phosphate (CID 146511040) is [(2S,5R)-5-(4-carbamoyl-5-hydroxyimidazol-1-yl)oxolan-2-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [(2S,5R)-5-(4-carbamoyl-5-hydroxyimidazol-1-yl)oxolan-2-yl]methyl dihydrogen phosphate?
The canonical SMILES for [(2S,5R)-5-(4-carbamoyl-5-hydroxyimidazol-1-yl)oxolan-2-yl]methyl dihydrogen phosphate is NC(=O)c1ncn([C@H]2CC[C@@H](COP(=O)(O)O)O2)c1O.
What is the InChIKey of [(2S,5R)-5-(4-carbamoyl-5-hydroxyimidazol-1-yl)oxolan-2-yl]methyl dihydrogen phosphate?
The InChIKey is XIIRSFYSDLAOQY-NTSWFWBYSA-N. The full InChI is InChI=1S/C9H14N3O7P/c10-8(13)7-9(14)12(4-11-7)6-2-1-5(19-6)3-18-20(15,16)17/h4-6,14H,1-3H2,(H2,10,13)(H2,15,16,17)/t5-,6+/m0/s1.
What are the key properties of [(2S,5R)-5-(4-carbamoyl-5-hydroxyimidazol-1-yl)oxolan-2-yl]methyl dihydrogen phosphate?
[(2S,5R)-5-(4-carbamoyl-5-hydroxyimidazol-1-yl)oxolan-2-yl]methyl dihydrogen phosphate has a molecular weight of 307.20 g/mol, XLogP of -0.53, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-5-(4-carbamoyl-5-hydroxyimidazol-1-yl)oxolan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 146511040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).