[(2R,3S,5R)-5-[5-chloro-4-(hydroxyamino)-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate

C9H13ClN3O8P — CID 10618341

IUPAC[(2R,3S,5R)-5-[5-chloro-4-(hydroxyamino)-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
SMILESO=c1nc(NO)c(Cl)cn1[C@H]1C[C@H](O)[C@@H](COP(=O)(O)O)O1
InChIInChI=1S/C9H13ClN3O8P/c10-4-2-13(9(15)11-8(4)12-16)7-1-5(14)6(21-7)3-20-22(17,18)19/h2,5-7,14,16H,1,3H2,(H,11,12,15)(H2,17,18,19)/t5-,6+,7+/m0/s1
InChIKeyLPQTXABYZTYBDH-RRKCRQDMSA-N
MW357.64 g/mol
LogP-0.54
Rot. Bonds5

About [(2R,3S,5R)-5-[5-chloro-4-(hydroxyamino)-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate

[(2R,3S,5R)-5-[5-chloro-4-(hydroxyamino)-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate (PubChem CID 10618341) has the molecular formula C9H13ClN3O8P and a molecular weight of 357.64 g/mol. Its IUPAC name is [(2R,3S,5R)-5-[5-chloro-4-(hydroxyamino)-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[(2R,3S,5R)-5-[5-chloro-4-(hydroxyamino)-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
PubChem CID10618341
Molecular FormulaC9H13ClN3O8P
Molecular Weight357.64 g/mol
Exact Mass357.01
IUPAC Name[(2R,3S,5R)-5-[5-chloro-4-(hydroxyamino)-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
SMILESO=c1nc(NO)c(Cl)cn1[C@H]1C[C@H](O)[C@@H](COP(=O)(O)O)O1
InChIInChI=1S/C9H13ClN3O8P/c10-4-2-13(9(15)11-8(4)12-16)7-1-5(14)6(21-7)3-20-22(17,18)19/h2,5-7,14,16H,1,3H2,(H,11,12,15)(H2,17,18,19)/t5-,6+,7+/m0/s1
InChIKeyLPQTXABYZTYBDH-RRKCRQDMSA-N
XLogP-0.54
TPSA163.37 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.64
LogP ≤ 5-0.54
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-5-[5-chloro-4-(hydroxyamino)-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The IUPAC name of [(2R,3S,5R)-5-[5-chloro-4-(hydroxyamino)-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate (CID 10618341) is [(2R,3S,5R)-5-[5-chloro-4-(hydroxyamino)-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [(2R,3S,5R)-5-[5-chloro-4-(hydroxyamino)-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The canonical SMILES for [(2R,3S,5R)-5-[5-chloro-4-(hydroxyamino)-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate is O=c1nc(NO)c(Cl)cn1[C@H]1C[C@H](O)[C@@H](COP(=O)(O)O)O1.
What is the InChIKey of [(2R,3S,5R)-5-[5-chloro-4-(hydroxyamino)-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The InChIKey is LPQTXABYZTYBDH-RRKCRQDMSA-N. The full InChI is InChI=1S/C9H13ClN3O8P/c10-4-2-13(9(15)11-8(4)12-16)7-1-5(14)6(21-7)3-20-22(17,18)19/h2,5-7,14,16H,1,3H2,(H,11,12,15)(H2,17,18,19)/t5-,6+,7+/m0/s1.
What are the key properties of [(2R,3S,5R)-5-[5-chloro-4-(hydroxyamino)-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate?
[(2R,3S,5R)-5-[5-chloro-4-(hydroxyamino)-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate has a molecular weight of 357.64 g/mol, XLogP of -0.54, 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-[5-chloro-4-(hydroxyamino)-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 10618341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).