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

C32H34N2O14P2S — CID 142801235

IUPAC[2-[[[benzyl(methyl)phosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-phenoxycarbonyloxyoxolan-3-yl] phenyl carbonate;methanethiol
SMILESCP(=O)(Cc1ccccc1)OP(=O)(O)OCC1OC(n2ccc(=O)[nH]c2=O)C(OC(=O)Oc2ccccc2)C1OC(=O)Oc1ccccc1.CS
InChIInChI=1S/C31H30N2O14P2.CH4S/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;1-2/h2-18,24,26-28H,19-20H2,1H3,(H,39,40)(H,32,34,35);2H,1H3
InChIKeyFOHADUXFLMJPTP-UHFFFAOYSA-N
MW764.64 g/mol
LogP5.39
Rot. Bonds12

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

[2-[[[benzyl(methyl)phosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-phenoxycarbonyloxyoxolan-3-yl] phenyl carbonate;methanethiol (PubChem CID 142801235) has the molecular formula C32H34N2O14P2S and a molecular weight of 764.64 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;methanethiol.

Molecular Properties

Compound Name[2-[[[benzyl(methyl)phosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-phenoxycarbonyloxyoxolan-3-yl] phenyl carbonate;methanethiol
PubChem CID142801235
Molecular FormulaC32H34N2O14P2S
Molecular Weight764.64 g/mol
Exact Mass764.12
IUPAC Name[2-[[[benzyl(methyl)phosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-phenoxycarbonyloxyoxolan-3-yl] phenyl carbonate;methanethiol
SMILESCP(=O)(Cc1ccccc1)OP(=O)(O)OCC1OC(n2ccc(=O)[nH]c2=O)C(OC(=O)Oc2ccccc2)C1OC(=O)Oc1ccccc1.CS
InChIInChI=1S/C31H30N2O14P2.CH4S/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;1-2/h2-18,24,26-28H,19-20H2,1H3,(H,39,40)(H,32,34,35);2H,1H3
InChIKeyFOHADUXFLMJPTP-UHFFFAOYSA-N
XLogP5.39
TPSA207.98 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500764.64
LogP ≤ 55.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[[[benzyl(methyl)phosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-phenoxycarbonyloxyoxolan-3-yl] phenyl carbonate
CID 142801236
[(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;methanethiol?
The IUPAC name of [2-[[[benzyl(methyl)phosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-phenoxycarbonyloxyoxolan-3-yl] phenyl carbonate;methanethiol (CID 142801235) is [2-[[[benzyl(methyl)phosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-phenoxycarbonyloxyoxolan-3-yl] phenyl carbonate;methanethiol.
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;methanethiol?
The canonical SMILES for [2-[[[benzyl(methyl)phosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-phenoxycarbonyloxyoxolan-3-yl] phenyl carbonate;methanethiol is CP(=O)(Cc1ccccc1)OP(=O)(O)OCC1OC(n2ccc(=O)[nH]c2=O)C(OC(=O)Oc2ccccc2)C1OC(=O)Oc1ccccc1.CS.
What is the InChIKey of [2-[[[benzyl(methyl)phosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-phenoxycarbonyloxyoxolan-3-yl] phenyl carbonate;methanethiol?
The InChIKey is FOHADUXFLMJPTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N2O14P2.CH4S/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;1-2/h2-18,24,26-28H,19-20H2,1H3,(H,39,40)(H,32,34,35);2H,1H3.
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;methanethiol?
[2-[[[benzyl(methyl)phosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-phenoxycarbonyloxyoxolan-3-yl] phenyl carbonate;methanethiol has a molecular weight of 764.64 g/mol, XLogP of 5.39, 12 rotatable bonds, 3 hydrogen bond donors, and 15 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;methanethiol is sourced from PubChem (CID 142801235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).