[(2R,3R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-chloro-2-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-[[hydroperoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxy-oxophosphanium

C10H15ClFN3O13P3+ — CID 175676116

IUPAC[(2R,3R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-chloro-2-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-[[hydroperoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxy-oxophosphanium
SMILESNc1ccn([C@@H]2O[C@](CF)(CO[P+](=O)OP(=O)(O)OP(=O)(O)OO)[C@@H](O)[C@@H]2Cl)c(=O)n1
InChIInChI=1S/C10H14ClFN3O13P3/c11-6-7(16)10(3-12,25-8(6)15-2-1-5(13)14-9(15)17)4-24-29(19)27-31(22,23)28-30(20,21)26-18/h1-2,6-8,16H,3-4H2,(H4-,13,14,17,18,20,21,22,23)/p+1/t6-,7-,8+,10+/m0/s1
InChIKeyKPIOBTDHSWHUKJ-QHOPCYEYSA-O
MW532.61 g/mol
LogP0.43
Rot. Bonds10

About [(2R,3R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-chloro-2-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-[[hydroperoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxy-oxophosphanium

[(2R,3R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-chloro-2-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-[[hydroperoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxy-oxophosphanium (PubChem CID 175676116) has the molecular formula C10H15ClFN3O13P3+ and a molecular weight of 532.61 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-chloro-2-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-[[hydroperoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxy-oxophosphanium.

Molecular Properties

Compound Name[(2R,3R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-chloro-2-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-[[hydroperoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxy-oxophosphanium
PubChem CID175676116
Molecular FormulaC10H15ClFN3O13P3+
Molecular Weight532.61 g/mol
Exact Mass531.95
IUPAC Name[(2R,3R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-chloro-2-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-[[hydroperoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxy-oxophosphanium
SMILESNc1ccn([C@@H]2O[C@](CF)(CO[P+](=O)OP(=O)(O)OP(=O)(O)OO)[C@@H](O)[C@@H]2Cl)c(=O)n1
InChIInChI=1S/C10H14ClFN3O13P3/c11-6-7(16)10(3-12,25-8(6)15-2-1-5(13)14-9(15)17)4-24-29(19)27-31(22,23)28-30(20,21)26-18/h1-2,6-8,16H,3-4H2,(H4-,13,14,17,18,20,21,22,23)/p+1/t6-,7-,8+,10+/m0/s1
InChIKeyKPIOBTDHSWHUKJ-QHOPCYEYSA-O
XLogP0.43
TPSA239.19 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.61
LogP ≤ 50.43
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [(2R,3R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-chloro-2-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-[[hydroperoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxy-oxophosphanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-chloro-2-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-[[hydroperoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxy-oxophosphanium?
The IUPAC name of [(2R,3R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-chloro-2-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-[[hydroperoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxy-oxophosphanium (CID 175676116) is [(2R,3R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-chloro-2-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-[[hydroperoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxy-oxophosphanium.
What is the SMILES notation for [(2R,3R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-chloro-2-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-[[hydroperoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxy-oxophosphanium?
The canonical SMILES for [(2R,3R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-chloro-2-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-[[hydroperoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxy-oxophosphanium is Nc1ccn([C@@H]2O[C@](CF)(CO[P+](=O)OP(=O)(O)OP(=O)(O)OO)[C@@H](O)[C@@H]2Cl)c(=O)n1.
What is the InChIKey of [(2R,3R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-chloro-2-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-[[hydroperoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxy-oxophosphanium?
The InChIKey is KPIOBTDHSWHUKJ-QHOPCYEYSA-O. The full InChI is InChI=1S/C10H14ClFN3O13P3/c11-6-7(16)10(3-12,25-8(6)15-2-1-5(13)14-9(15)17)4-24-29(19)27-31(22,23)28-30(20,21)26-18/h1-2,6-8,16H,3-4H2,(H4-,13,14,17,18,20,21,22,23)/p+1/t6-,7-,8+,10+/m0/s1.
What are the key properties of [(2R,3R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-chloro-2-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-[[hydroperoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxy-oxophosphanium?
[(2R,3R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-chloro-2-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-[[hydroperoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxy-oxophosphanium has a molecular weight of 532.61 g/mol, XLogP of 0.43, 10 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-chloro-2-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-[[hydroperoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxy-oxophosphanium is sourced from PubChem (CID 175676116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).