[2-[[[benzyl(methyl)phosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-phenoxycarbonyloxyoxolan-3-yl] phenyl carbonate

C31H30N2O14P2 — CID 142801236

IUPAC[2-[[[benzyl(methyl)phosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-phenoxycarbonyloxyoxolan-3-yl] phenyl carbonate
SMILESCP(=O)(Cc1ccccc1)OP(=O)(O)OCC1OC(n2ccc(=O)[nH]c2=O)C(OC(=O)Oc2ccccc2)C1OC(=O)Oc1ccccc1
InChIInChI=1S/C31H30N2O14P2/c1-48(38,20-21-11-5-2-6-12-21)47-49(39,40)41-19-24-26(45-30(36)42-22-13-7-3-8-14-22)27(46-31(37)43-23-15-9-4-10-16-23)28(44-24)33-18-17-25(34)32-29(33)35/h2-18,24,26-28H,19-20H2,1H3,(H,39,40)(H,32,34,35)
InChIKeyAZQYWRIVHQIPLB-UHFFFAOYSA-N
MW716.53 g/mol
LogP4.84
Rot. Bonds12

About [2-[[[benzyl(methyl)phosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-phenoxycarbonyloxyoxolan-3-yl] phenyl carbonate

[2-[[[benzyl(methyl)phosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-phenoxycarbonyloxyoxolan-3-yl] phenyl carbonate (PubChem CID 142801236) has the molecular formula C31H30N2O14P2 and a molecular weight of 716.53 g/mol. Its IUPAC name is [2-[[[benzyl(methyl)phosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-phenoxycarbonyloxyoxolan-3-yl] phenyl carbonate.

Molecular Properties

Compound Name[2-[[[benzyl(methyl)phosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-phenoxycarbonyloxyoxolan-3-yl] phenyl carbonate
PubChem CID142801236
Molecular FormulaC31H30N2O14P2
Molecular Weight716.53 g/mol
Exact Mass716.12
IUPAC Name[2-[[[benzyl(methyl)phosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-phenoxycarbonyloxyoxolan-3-yl] phenyl carbonate
SMILESCP(=O)(Cc1ccccc1)OP(=O)(O)OCC1OC(n2ccc(=O)[nH]c2=O)C(OC(=O)Oc2ccccc2)C1OC(=O)Oc1ccccc1
InChIInChI=1S/C31H30N2O14P2/c1-48(38,20-21-11-5-2-6-12-21)47-49(39,40)41-19-24-26(45-30(36)42-22-13-7-3-8-14-22)27(46-31(37)43-23-15-9-4-10-16-23)28(44-24)33-18-17-25(34)32-29(33)35/h2-18,24,26-28H,19-20H2,1H3,(H,39,40)(H,32,34,35)
InChIKeyAZQYWRIVHQIPLB-UHFFFAOYSA-N
XLogP4.84
TPSA207.98 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.53
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

[2-[[[benzyl(methyl)phosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-phenoxycarbonyloxyoxolan-3-yl] phenyl carbonate;methanethiol
CID 142801235
[(2R,3R,4R,5R)-4-benzoyloxy-2-(dihydroxyphosphinothioyloxymethyl)-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate
CID 11577545
[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-phenoxycarbonyloxyoxolan-2-yl]methoxy-oxidophosphoryl] naphthalen-2-ylmethyl phosphate
CID 58989323
[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-(2-phenoxyacetyl)oxyoxolan-3-yl] 2-phenoxyacetate
CID 11466396
[2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-[[hydroxy-[hydroxy-[hydroxy-[hydroxy(propoxy)phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] benzoate
CID 21059425
[(2R,5R)-2-(2,4-dioxopyrimidin-1-yl)-5-[[[(4-ethoxyphenyl)methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] benzoate
CID 10312454
[(2R,3S,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-[[hydroxy-[hydroxy(propoxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] N-phenylcarbamate
CID 58714099
[[5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-(phenylcarbamoyloxy)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-ethylphosphinic acid
CID 21059448
[[(2R,3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate
CID 148653965
[[(2R,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate
CID 59914663
[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(2,4-dioxo(213C,1,3-15N2)pyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 171042582
[2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-[[hydroxy-[hydroxy-[hydroxy-[hydroxy(propoxy)phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] N-phenylcarbamate
CID 21059449

Frequently Asked Questions

What is the IUPAC name of [2-[[[benzyl(methyl)phosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-phenoxycarbonyloxyoxolan-3-yl] phenyl carbonate?
The IUPAC name of [2-[[[benzyl(methyl)phosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-phenoxycarbonyloxyoxolan-3-yl] phenyl carbonate (CID 142801236) is [2-[[[benzyl(methyl)phosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-phenoxycarbonyloxyoxolan-3-yl] phenyl carbonate.
What is the SMILES notation for [2-[[[benzyl(methyl)phosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-phenoxycarbonyloxyoxolan-3-yl] phenyl carbonate?
The canonical SMILES for [2-[[[benzyl(methyl)phosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-phenoxycarbonyloxyoxolan-3-yl] phenyl carbonate is CP(=O)(Cc1ccccc1)OP(=O)(O)OCC1OC(n2ccc(=O)[nH]c2=O)C(OC(=O)Oc2ccccc2)C1OC(=O)Oc1ccccc1.
What is the InChIKey of [2-[[[benzyl(methyl)phosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-phenoxycarbonyloxyoxolan-3-yl] phenyl carbonate?
The InChIKey is AZQYWRIVHQIPLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N2O14P2/c1-48(38,20-21-11-5-2-6-12-21)47-49(39,40)41-19-24-26(45-30(36)42-22-13-7-3-8-14-22)27(46-31(37)43-23-15-9-4-10-16-23)28(44-24)33-18-17-25(34)32-29(33)35/h2-18,24,26-28H,19-20H2,1H3,(H,39,40)(H,32,34,35).
What are the key properties of [2-[[[benzyl(methyl)phosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-phenoxycarbonyloxyoxolan-3-yl] phenyl carbonate?
[2-[[[benzyl(methyl)phosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-phenoxycarbonyloxyoxolan-3-yl] phenyl carbonate has a molecular weight of 716.53 g/mol, XLogP of 4.84, 12 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[[benzyl(methyl)phosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-phenoxycarbonyloxyoxolan-3-yl] phenyl carbonate is sourced from PubChem (CID 142801236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).