2-[(2R,3S,4R,5R)-5-[2,4-dioxo-5-[(E)-2-phenylethenyl]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]ethylphosphonic acid

C18H21N2O8P — CID 57394894

IUPAC2-[(2R,3S,4R,5R)-5-[2,4-dioxo-5-[(E)-2-phenylethenyl]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]ethylphosphonic acid
SMILESO=c1[nH]c(=O)n([C@@H]2O[C@H](CCP(=O)(O)O)[C@@H](O)[C@H]2O)cc1/C=C/c1ccccc1
InChIInChI=1S/C18H21N2O8P/c21-14-13(8-9-29(25,26)27)28-17(15(14)22)20-10-12(16(23)19-18(20)24)7-6-11-4-2-1-3-5-11/h1-7,10,13-15,17,21-22H,8-9H2,(H,19,23,24)(H2,25,26,27)/b7-6+/t13-,14-,15-,17-/m1/s1
InChIKeyPOVBNHRJUINLSB-OFUFTUBTSA-N
MW424.35 g/mol
LogP-0.11
Rot. Bonds6

About 2-[(2R,3S,4R,5R)-5-[2,4-dioxo-5-[(E)-2-phenylethenyl]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]ethylphosphonic acid

2-[(2R,3S,4R,5R)-5-[2,4-dioxo-5-[(E)-2-phenylethenyl]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]ethylphosphonic acid (PubChem CID 57394894) has the molecular formula C18H21N2O8P and a molecular weight of 424.35 g/mol. Its IUPAC name is 2-[(2R,3S,4R,5R)-5-[2,4-dioxo-5-[(E)-2-phenylethenyl]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]ethylphosphonic acid.

Molecular Properties

Compound Name2-[(2R,3S,4R,5R)-5-[2,4-dioxo-5-[(E)-2-phenylethenyl]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]ethylphosphonic acid
PubChem CID57394894
Molecular FormulaC18H21N2O8P
Molecular Weight424.35 g/mol
Exact Mass424.10
IUPAC Name2-[(2R,3S,4R,5R)-5-[2,4-dioxo-5-[(E)-2-phenylethenyl]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]ethylphosphonic acid
SMILESO=c1[nH]c(=O)n([C@@H]2O[C@H](CCP(=O)(O)O)[C@@H](O)[C@H]2O)cc1/C=C/c1ccccc1
InChIInChI=1S/C18H21N2O8P/c21-14-13(8-9-29(25,26)27)28-17(15(14)22)20-10-12(16(23)19-18(20)24)7-6-11-4-2-1-3-5-11/h1-7,10,13-15,17,21-22H,8-9H2,(H,19,23,24)(H2,25,26,27)/b7-6+/t13-,14-,15-,17-/m1/s1
InChIKeyPOVBNHRJUINLSB-OFUFTUBTSA-N
XLogP-0.11
TPSA162.08 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.35
LogP ≤ 5-0.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3S,4R,5R)-5-[2,4-dioxo-5-[(E)-2-phenylethenyl]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]ethylphosphonic acid?
The IUPAC name of 2-[(2R,3S,4R,5R)-5-[2,4-dioxo-5-[(E)-2-phenylethenyl]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]ethylphosphonic acid (CID 57394894) is 2-[(2R,3S,4R,5R)-5-[2,4-dioxo-5-[(E)-2-phenylethenyl]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]ethylphosphonic acid.
What is the SMILES notation for 2-[(2R,3S,4R,5R)-5-[2,4-dioxo-5-[(E)-2-phenylethenyl]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]ethylphosphonic acid?
The canonical SMILES for 2-[(2R,3S,4R,5R)-5-[2,4-dioxo-5-[(E)-2-phenylethenyl]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]ethylphosphonic acid is O=c1[nH]c(=O)n([C@@H]2O[C@H](CCP(=O)(O)O)[C@@H](O)[C@H]2O)cc1/C=C/c1ccccc1.
What is the InChIKey of 2-[(2R,3S,4R,5R)-5-[2,4-dioxo-5-[(E)-2-phenylethenyl]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]ethylphosphonic acid?
The InChIKey is POVBNHRJUINLSB-OFUFTUBTSA-N. The full InChI is InChI=1S/C18H21N2O8P/c21-14-13(8-9-29(25,26)27)28-17(15(14)22)20-10-12(16(23)19-18(20)24)7-6-11-4-2-1-3-5-11/h1-7,10,13-15,17,21-22H,8-9H2,(H,19,23,24)(H2,25,26,27)/b7-6+/t13-,14-,15-,17-/m1/s1.
What are the key properties of 2-[(2R,3S,4R,5R)-5-[2,4-dioxo-5-[(E)-2-phenylethenyl]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]ethylphosphonic acid?
2-[(2R,3S,4R,5R)-5-[2,4-dioxo-5-[(E)-2-phenylethenyl]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]ethylphosphonic acid has a molecular weight of 424.35 g/mol, XLogP of -0.11, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3S,4R,5R)-5-[2,4-dioxo-5-[(E)-2-phenylethenyl]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]ethylphosphonic acid is sourced from PubChem (CID 57394894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).