[[5-[2,4-dioxo-3-[(3-phenylphenyl)methyl]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphanyl] dihydrogen phosphate

C22H24N2O11P2 — CID 142312309

IUPAC[[5-[2,4-dioxo-3-[(3-phenylphenyl)methyl]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphanyl] dihydrogen phosphate
SMILESO=c1ccn(C2OC(COP(O)OP(=O)(O)O)C(O)C2O)c(=O)n1Cc1cccc(-c2ccccc2)c1
InChIInChI=1S/C22H24N2O11P2/c25-18-9-10-23(21-20(27)19(26)17(34-21)13-33-36(29)35-37(30,31)32)22(28)24(18)12-14-5-4-8-16(11-14)15-6-2-1-3-7-15/h1-11,17,19-21,26-27,29H,12-13H2,(H2,30,31,32)
InChIKeyRYJDANKVMDSUHN-UHFFFAOYSA-N
MW554.39 g/mol
LogP0.69
Rot. Bonds9

About [[5-[2,4-dioxo-3-[(3-phenylphenyl)methyl]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphanyl] dihydrogen phosphate

[[5-[2,4-dioxo-3-[(3-phenylphenyl)methyl]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphanyl] dihydrogen phosphate (PubChem CID 142312309) has the molecular formula C22H24N2O11P2 and a molecular weight of 554.39 g/mol. Its IUPAC name is [[5-[2,4-dioxo-3-[(3-phenylphenyl)methyl]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphanyl] dihydrogen phosphate.

Molecular Properties

Compound Name[[5-[2,4-dioxo-3-[(3-phenylphenyl)methyl]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphanyl] dihydrogen phosphate
PubChem CID142312309
Molecular FormulaC22H24N2O11P2
Molecular Weight554.39 g/mol
Exact Mass554.09
IUPAC Name[[5-[2,4-dioxo-3-[(3-phenylphenyl)methyl]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphanyl] dihydrogen phosphate
SMILESO=c1ccn(C2OC(COP(O)OP(=O)(O)O)C(O)C2O)c(=O)n1Cc1cccc(-c2ccccc2)c1
InChIInChI=1S/C22H24N2O11P2/c25-18-9-10-23(21-20(27)19(26)17(34-21)13-33-36(29)35-37(30,31)32)22(28)24(18)12-14-5-4-8-16(11-14)15-6-2-1-3-7-15/h1-11,17,19-21,26-27,29H,12-13H2,(H2,30,31,32)
InChIKeyRYJDANKVMDSUHN-UHFFFAOYSA-N
XLogP0.69
TPSA189.91 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.39
LogP ≤ 50.69
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4S,5R)-5-(3-benzyl-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 147693255
[[(2R,3R,4S,5R)-5-(3-benzyl-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 148945727
butane;1-[3,4-dihydroxy-5-(2-hydroxyethyl)oxolan-2-yl]-3-[(3-phenylphenyl)methyl]pyrimidine-2,4-dione;phosphenous acid;phosphinous acid
CID 142312213
[(2R,5R)-3,4-dihydroxy-5-[3-[(6-methyl-4-phenyl-2-pyridinyl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate
CID 153318914
[(2R,3R,5R)-5-[2,4-dioxo-3-(2-phenylethyl)pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 140855135
3-benzyl-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 46875386
[5-[2,4-dioxo-3-[(5-phenyl-1,3-oxazol-2-yl)methyl]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphite
CID 142312231
[[(2R,5R)-3,4-dihydroxy-5-[3-[(6-methyl-4-phenyl-2-pyridinyl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 153318891
1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[(3-methylphenyl)methyl]pyrimidine-2,4-dione
CID 46875385
[5-[3-[[4-(3-chlorophenyl)-2-pyridinyl]methyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphite
CID 142312331
[5-[2,4-dioxo-3-[(5-phenyl-2-pyridinyl)methyl]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphite;prop-1-ene
CID 142312426
[5-[3-[[4-(4-chlorophenyl)-2-pyridinyl]methyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydroxyphosphanyl hydrogen phosphite;ethane
CID 142312441

Frequently Asked Questions

What is the IUPAC name of [[5-[2,4-dioxo-3-[(3-phenylphenyl)methyl]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphanyl] dihydrogen phosphate?
The IUPAC name of [[5-[2,4-dioxo-3-[(3-phenylphenyl)methyl]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphanyl] dihydrogen phosphate (CID 142312309) is [[5-[2,4-dioxo-3-[(3-phenylphenyl)methyl]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphanyl] dihydrogen phosphate.
What is the SMILES notation for [[5-[2,4-dioxo-3-[(3-phenylphenyl)methyl]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphanyl] dihydrogen phosphate?
The canonical SMILES for [[5-[2,4-dioxo-3-[(3-phenylphenyl)methyl]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphanyl] dihydrogen phosphate is O=c1ccn(C2OC(COP(O)OP(=O)(O)O)C(O)C2O)c(=O)n1Cc1cccc(-c2ccccc2)c1.
What is the InChIKey of [[5-[2,4-dioxo-3-[(3-phenylphenyl)methyl]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphanyl] dihydrogen phosphate?
The InChIKey is RYJDANKVMDSUHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O11P2/c25-18-9-10-23(21-20(27)19(26)17(34-21)13-33-36(29)35-37(30,31)32)22(28)24(18)12-14-5-4-8-16(11-14)15-6-2-1-3-7-15/h1-11,17,19-21,26-27,29H,12-13H2,(H2,30,31,32).
What are the key properties of [[5-[2,4-dioxo-3-[(3-phenylphenyl)methyl]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphanyl] dihydrogen phosphate?
[[5-[2,4-dioxo-3-[(3-phenylphenyl)methyl]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphanyl] dihydrogen phosphate has a molecular weight of 554.39 g/mol, XLogP of 0.69, 9 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [[5-[2,4-dioxo-3-[(3-phenylphenyl)methyl]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphanyl] dihydrogen phosphate is sourced from PubChem (CID 142312309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).