[[(2R,3S,5R)-5-[2,4-dioxo-5-[(2-phenylphenyl)methoxymethyl]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C23H27N2O15P3 — CID 44595941

IUPAC[[(2R,3S,5R)-5-[2,4-dioxo-5-[(2-phenylphenyl)methoxymethyl]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESO=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)cc1COCc1ccccc1-c1ccccc1
InChIInChI=1S/C23H27N2O15P3/c26-19-10-21(38-20(19)14-37-42(32,33)40-43(34,35)39-41(29,30)31)25-11-17(22(27)24-23(25)28)13-36-12-16-8-4-5-9-18(16)15-6-2-1-3-7-15/h1-9,11,19-21,26H,10,12-14H2,(H,32,33)(H,34,35)(H,24,27,28)(H2,29,30,31)/t19-,20+,21+/m0/s1
InChIKeyJRVXUJQQCKFOHG-PWRODBHTSA-N
MW664.39 g/mol
LogP1.91
Rot. Bonds13

About [[(2R,3S,5R)-5-[2,4-dioxo-5-[(2-phenylphenyl)methoxymethyl]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2R,3S,5R)-5-[2,4-dioxo-5-[(2-phenylphenyl)methoxymethyl]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 44595941) has the molecular formula C23H27N2O15P3 and a molecular weight of 664.39 g/mol. Its IUPAC name is [[(2R,3S,5R)-5-[2,4-dioxo-5-[(2-phenylphenyl)methoxymethyl]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[[(2R,3S,5R)-5-[2,4-dioxo-5-[(2-phenylphenyl)methoxymethyl]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
PubChem CID44595941
Molecular FormulaC23H27N2O15P3
Molecular Weight664.39 g/mol
Exact Mass664.06
IUPAC Name[[(2R,3S,5R)-5-[2,4-dioxo-5-[(2-phenylphenyl)methoxymethyl]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESO=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)cc1COCc1ccccc1-c1ccccc1
InChIInChI=1S/C23H27N2O15P3/c26-19-10-21(38-20(19)14-37-42(32,33)40-43(34,35)39-41(29,30)31)25-11-17(22(27)24-23(25)28)13-36-12-16-8-4-5-9-18(16)15-6-2-1-3-7-15/h1-9,11,19-21,26H,10,12-14H2,(H,32,33)(H,34,35)(H,24,27,28)(H2,29,30,31)/t19-,20+,21+/m0/s1
InChIKeyJRVXUJQQCKFOHG-PWRODBHTSA-N
XLogP1.91
TPSA253.37 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500664.39
LogP ≤ 51.91
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

[1-[(2R,4S,5R)-4-hydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methyl phosphono hydrogen phosphate
CID 127258039
[3-hydroxy-5-(5-hydroxy-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
CID 22568782
[hydroxy-[[(2R,3R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo(1,3-15N2)pyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate
CID 169494030
[hydroxy-[[(2R,3R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate;methane
CID 159476288
[[(2R,3S,5R)-5-[5-[(E)-3-aminoprop-2-enyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 20734807
[[(2S,3R,5S)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 56846096
[[5-[5-(2-bromoethenyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 172873777
[(2S,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphono hydrogen phosphate
CID 92974145
[[(2R,3S,5R)-5-(5-cyano-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 177453742
3-[1-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]propyl 3-amino-3-phenylpropanoate
CID 142195827
[[(2R,3R,5R)-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 90231073
[(2R,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 10435781

Frequently Asked Questions

What is the IUPAC name of [[(2R,3S,5R)-5-[2,4-dioxo-5-[(2-phenylphenyl)methoxymethyl]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The IUPAC name of [[(2R,3S,5R)-5-[2,4-dioxo-5-[(2-phenylphenyl)methoxymethyl]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 44595941) is [[(2R,3S,5R)-5-[2,4-dioxo-5-[(2-phenylphenyl)methoxymethyl]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.
What is the SMILES notation for [[(2R,3S,5R)-5-[2,4-dioxo-5-[(2-phenylphenyl)methoxymethyl]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The canonical SMILES for [[(2R,3S,5R)-5-[2,4-dioxo-5-[(2-phenylphenyl)methoxymethyl]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)cc1COCc1ccccc1-c1ccccc1.
What is the InChIKey of [[(2R,3S,5R)-5-[2,4-dioxo-5-[(2-phenylphenyl)methoxymethyl]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The InChIKey is JRVXUJQQCKFOHG-PWRODBHTSA-N. The full InChI is InChI=1S/C23H27N2O15P3/c26-19-10-21(38-20(19)14-37-42(32,33)40-43(34,35)39-41(29,30)31)25-11-17(22(27)24-23(25)28)13-36-12-16-8-4-5-9-18(16)15-6-2-1-3-7-15/h1-9,11,19-21,26H,10,12-14H2,(H,32,33)(H,34,35)(H,24,27,28)(H2,29,30,31)/t19-,20+,21+/m0/s1.
What are the key properties of [[(2R,3S,5R)-5-[2,4-dioxo-5-[(2-phenylphenyl)methoxymethyl]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
[[(2R,3S,5R)-5-[2,4-dioxo-5-[(2-phenylphenyl)methoxymethyl]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 664.39 g/mol, XLogP of 1.91, 13 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R,3S,5R)-5-[2,4-dioxo-5-[(2-phenylphenyl)methoxymethyl]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 44595941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).