carboxymethyl-[[(2R,4S,5R)-5-[2,4-dioxo-5-(2-phenylethynyl)pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxyphosphinate

C19H18N2O13P2-2 — CID 59812728

IUPACcarboxymethyl-[[(2R,4S,5R)-5-[2,4-dioxo-5-(2-phenylethynyl)pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxyphosphinate
SMILESO=C(O)CP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cc(C#Cc3ccccc3)c(=O)[nH]c2=O)[C@@H](O)C1O
InChIInChI=1S/C19H20N2O13P2/c22-14(23)10-35(28,29)34-36(30,31)32-9-13-15(24)16(25)18(33-13)21-8-12(17(26)20-19(21)27)7-6-11-4-2-1-3-5-11/h1-5,8,13,15-16,18,24-25H,9-10H2,(H,22,23)(H,28,29)(H,30,31)(H,20,26,27)/p-2/t13-,15?,16+,18-/m1/s1
InChIKeyKZCMULRWPWKZRD-QCXFBXDMSA-L
MW544.30 g/mol
LogP-2.30
Rot. Bonds8

About carboxymethyl-[[(2R,4S,5R)-5-[2,4-dioxo-5-(2-phenylethynyl)pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxyphosphinate

carboxymethyl-[[(2R,4S,5R)-5-[2,4-dioxo-5-(2-phenylethynyl)pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxyphosphinate (PubChem CID 59812728) has the molecular formula C19H18N2O13P2-2 and a molecular weight of 544.30 g/mol. Its IUPAC name is carboxymethyl-[[(2R,4S,5R)-5-[2,4-dioxo-5-(2-phenylethynyl)pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxyphosphinate.

Molecular Properties

Compound Namecarboxymethyl-[[(2R,4S,5R)-5-[2,4-dioxo-5-(2-phenylethynyl)pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxyphosphinate
PubChem CID59812728
Molecular FormulaC19H18N2O13P2-2
Molecular Weight544.30 g/mol
Exact Mass544.03
IUPAC Namecarboxymethyl-[[(2R,4S,5R)-5-[2,4-dioxo-5-(2-phenylethynyl)pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxyphosphinate
SMILESO=C(O)CP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cc(C#Cc3ccccc3)c(=O)[nH]c2=O)[C@@H](O)C1O
InChIInChI=1S/C19H20N2O13P2/c22-14(23)10-35(28,29)34-36(30,31)32-9-13-15(24)16(25)18(33-13)21-8-12(17(26)20-19(21)27)7-6-11-4-2-1-3-5-11/h1-5,8,13,15-16,18,24-25H,9-10H2,(H,22,23)(H,28,29)(H,30,31)(H,20,26,27)/p-2/t13-,15?,16+,18-/m1/s1
InChIKeyKZCMULRWPWKZRD-QCXFBXDMSA-L
XLogP-2.30
TPSA240.57 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.30
LogP ≤ 5-2.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

tetralithium;[[[3,4-dihydroxy-5-(5-methoxy-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate
CID 171323127
trisodium;[[[(2R,3S,4R,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate
CID 71312144
[[[(2R,3S,4R,5R)-5-[2,4-dioxo-5-(3-phenylprop-1-ynyl)pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-phenylphosphinic acid
CID 25232074
tetralithium;[[[3,4-dihydroxy-5-(5-methoxycarbonyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate
CID 171323135
tetrasodium;[[[(2R,3S,4R,5R)-5-[5-[(E)-3-aminoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate
CID 171042849
disodium;[(2R,3S,4R,5R)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphate
CID 91827845
tetrasodium;[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [oxido-[oxido(phenoxy)phosphoryl]oxyphosphoryl] phosphate
CID 90488893
[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phenyl phosphate
CID 25203283
dilithium;[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate;hydron
CID 76969874
disodium;2-[[(2R,3S,4S,5R)-5-(5-acetyl-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]acetate
CID 127256537
dilithium;[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate;hydron;hydrate
CID 76962257
[(2R,3R,4R,5R)-3-acetyloxy-5-[2,4-dioxo-5-(2-phenylethynyl)pyrimidin-1-yl]-4-methoxyoxolan-2-yl]methyl acetate
CID 10173616

Frequently Asked Questions

What is the IUPAC name of carboxymethyl-[[(2R,4S,5R)-5-[2,4-dioxo-5-(2-phenylethynyl)pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxyphosphinate?
The IUPAC name of carboxymethyl-[[(2R,4S,5R)-5-[2,4-dioxo-5-(2-phenylethynyl)pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxyphosphinate (CID 59812728) is carboxymethyl-[[(2R,4S,5R)-5-[2,4-dioxo-5-(2-phenylethynyl)pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxyphosphinate.
What is the SMILES notation for carboxymethyl-[[(2R,4S,5R)-5-[2,4-dioxo-5-(2-phenylethynyl)pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxyphosphinate?
The canonical SMILES for carboxymethyl-[[(2R,4S,5R)-5-[2,4-dioxo-5-(2-phenylethynyl)pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxyphosphinate is O=C(O)CP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cc(C#Cc3ccccc3)c(=O)[nH]c2=O)[C@@H](O)C1O.
What is the InChIKey of carboxymethyl-[[(2R,4S,5R)-5-[2,4-dioxo-5-(2-phenylethynyl)pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxyphosphinate?
The InChIKey is KZCMULRWPWKZRD-QCXFBXDMSA-L. The full InChI is InChI=1S/C19H20N2O13P2/c22-14(23)10-35(28,29)34-36(30,31)32-9-13-15(24)16(25)18(33-13)21-8-12(17(26)20-19(21)27)7-6-11-4-2-1-3-5-11/h1-5,8,13,15-16,18,24-25H,9-10H2,(H,22,23)(H,28,29)(H,30,31)(H,20,26,27)/p-2/t13-,15?,16+,18-/m1/s1.
What are the key properties of carboxymethyl-[[(2R,4S,5R)-5-[2,4-dioxo-5-(2-phenylethynyl)pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxyphosphinate?
carboxymethyl-[[(2R,4S,5R)-5-[2,4-dioxo-5-(2-phenylethynyl)pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxyphosphinate has a molecular weight of 544.30 g/mol, XLogP of -2.30, 8 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for carboxymethyl-[[(2R,4S,5R)-5-[2,4-dioxo-5-(2-phenylethynyl)pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxyphosphinate is sourced from PubChem (CID 59812728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).