benzyl [(3R,5R)-4,4-difluoro-2-[[[[(3S)-2-oxooxolan-3-yl]amino]-phenoxyphosphoryl]oxymethyl]-5-[2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]oxolan-3-yl] carbonate

C35H33F2N4O12P — CID 154487205

IUPACbenzyl [(3R,5R)-4,4-difluoro-2-[[[[(3S)-2-oxooxolan-3-yl]amino]-phenoxyphosphoryl]oxymethyl]-5-[2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]oxolan-3-yl] carbonate
SMILESO=C(Nc1ccn([C@@H]2OC(CO[P@@](=O)(N[C@H]3CCOC3=O)Oc3ccccc3)[C@@H](OC(=O)OCc3ccccc3)C2(F)F)c(=O)n1)OCc1ccccc1
InChIInChI=1S/C35H33F2N4O12P/c36-35(37)29(52-34(45)49-21-24-12-6-2-7-13-24)27(22-50-54(46,40-26-17-19-47-30(26)42)53-25-14-8-3-9-15-25)51-31(35)41-18-16-28(38-32(41)43)39-33(44)48-20-23-10-4-1-5-11-23/h1-16,18,26-27,29,31H,17,19-22H2,(H,40,46)(H,38,39,43,44)/t26-,27?,29+,31+,54-/m0/s1
InChIKeyLIOLFAOOWIXXNX-CJZJGRSOSA-N
MW770.64 g/mol
LogP5.36
Rot. Bonds14

About benzyl [(3R,5R)-4,4-difluoro-2-[[[[(3S)-2-oxooxolan-3-yl]amino]-phenoxyphosphoryl]oxymethyl]-5-[2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]oxolan-3-yl] carbonate

benzyl [(3R,5R)-4,4-difluoro-2-[[[[(3S)-2-oxooxolan-3-yl]amino]-phenoxyphosphoryl]oxymethyl]-5-[2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]oxolan-3-yl] carbonate (PubChem CID 154487205) has the molecular formula C35H33F2N4O12P and a molecular weight of 770.64 g/mol. Its IUPAC name is benzyl [(3R,5R)-4,4-difluoro-2-[[[[(3S)-2-oxooxolan-3-yl]amino]-phenoxyphosphoryl]oxymethyl]-5-[2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]oxolan-3-yl] carbonate.

Molecular Properties

Compound Namebenzyl [(3R,5R)-4,4-difluoro-2-[[[[(3S)-2-oxooxolan-3-yl]amino]-phenoxyphosphoryl]oxymethyl]-5-[2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]oxolan-3-yl] carbonate
PubChem CID154487205
Molecular FormulaC35H33F2N4O12P
Molecular Weight770.64 g/mol
Exact Mass770.18
IUPAC Namebenzyl [(3R,5R)-4,4-difluoro-2-[[[[(3S)-2-oxooxolan-3-yl]amino]-phenoxyphosphoryl]oxymethyl]-5-[2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]oxolan-3-yl] carbonate
SMILESO=C(Nc1ccn([C@@H]2OC(CO[P@@](=O)(N[C@H]3CCOC3=O)Oc3ccccc3)[C@@H](OC(=O)OCc3ccccc3)C2(F)F)c(=O)n1)OCc1ccccc1
InChIInChI=1S/C35H33F2N4O12P/c36-35(37)29(52-34(45)49-21-24-12-6-2-7-13-24)27(22-50-54(46,40-26-17-19-47-30(26)42)53-25-14-8-3-9-15-25)51-31(35)41-18-16-28(38-32(41)43)39-33(44)48-20-23-10-4-1-5-11-23/h1-16,18,26-27,29,31H,17,19-22H2,(H,40,46)(H,38,39,43,44)/t26-,27?,29+,31+,54-/m0/s1
InChIKeyLIOLFAOOWIXXNX-CJZJGRSOSA-N
XLogP5.36
TPSA191.84 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500770.64
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze benzyl [(3R,5R)-4,4-difluoro-2-[[[[(3S)-2-oxooxolan-3-yl]amino]-phenoxyphosphoryl]oxymethyl]-5-[2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]oxolan-3-yl] carbonate with MolForge

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Related Compounds

[(2R,3R,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-4,4-difluoro-2-[[[[(3S)-2-oxooxolan-3-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-3-yl] propanoate
CID 144827938
benzyl N-[1-[3,3-difluoro-5-[[[(1-methyl-2-oxopiperidin-3-yl)amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate;benzyl hydrogen carbonate
CID 144827946
1-[3,3-difluoro-4-hydroxy-5-[[[(2-oxooxolan-3-yl)amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 123785610
[(2R,3R,5R)-4,4-difluoro-5-[2-oxo-4-(prop-2-enoxycarbonylamino)pyrimidin-1-yl]-3-prop-2-enoxycarbonyloxyoxolan-2-yl]methyl 3-phenylpropanoate
CID 86718324
1-[(4R)-3,3-difluoro-4-hydroxy-5-[[(4-methylphenoxy)-[[(3S)-2-oxooxolan-3-yl]amino]phosphoryl]oxymethyl]oxolan-2-yl]pyrimidin-2-one
CID 118016218
benzyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 134694283
benzyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;benzyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;benzyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 157437787
benzyl [3-methyl-4-[[(2-oxooxolan-3-yl)amino]-phenoxyphosphoryl]oxybutan-2-yl] carbonate
CID 123987343
1-[(2R,5R)-3,3-difluoro-4-hydroxy-5-[[[(2-oxooxolan-3-yl)amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]-4-methylidenepyrimidin-2-one
CID 118016205
[(2R,3R,5R)-5-[4-(ethoxycarbonylamino)-2-oxopyrimidin-1-yl]-4,4-difluoro-2-(hydroxymethyl)oxolan-3-yl] prop-2-enyl carbonate
CID 90123601
benzyl N-[1-[(2R,4R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy-[hydroxy(phenylmethoxy)phosphoryl]oxyphosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate
CID 89327375
propan-2-yl 2-[[[5-[4-[[2-(dimethylamino)acetyl]amino]-2-oxopyrimidin-1-yl]-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 123679084

Frequently Asked Questions

What is the IUPAC name of benzyl [(3R,5R)-4,4-difluoro-2-[[[[(3S)-2-oxooxolan-3-yl]amino]-phenoxyphosphoryl]oxymethyl]-5-[2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]oxolan-3-yl] carbonate?
The IUPAC name of benzyl [(3R,5R)-4,4-difluoro-2-[[[[(3S)-2-oxooxolan-3-yl]amino]-phenoxyphosphoryl]oxymethyl]-5-[2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]oxolan-3-yl] carbonate (CID 154487205) is benzyl [(3R,5R)-4,4-difluoro-2-[[[[(3S)-2-oxooxolan-3-yl]amino]-phenoxyphosphoryl]oxymethyl]-5-[2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]oxolan-3-yl] carbonate.
What is the SMILES notation for benzyl [(3R,5R)-4,4-difluoro-2-[[[[(3S)-2-oxooxolan-3-yl]amino]-phenoxyphosphoryl]oxymethyl]-5-[2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]oxolan-3-yl] carbonate?
The canonical SMILES for benzyl [(3R,5R)-4,4-difluoro-2-[[[[(3S)-2-oxooxolan-3-yl]amino]-phenoxyphosphoryl]oxymethyl]-5-[2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]oxolan-3-yl] carbonate is O=C(Nc1ccn([C@@H]2OC(CO[P@@](=O)(N[C@H]3CCOC3=O)Oc3ccccc3)[C@@H](OC(=O)OCc3ccccc3)C2(F)F)c(=O)n1)OCc1ccccc1.
What is the InChIKey of benzyl [(3R,5R)-4,4-difluoro-2-[[[[(3S)-2-oxooxolan-3-yl]amino]-phenoxyphosphoryl]oxymethyl]-5-[2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]oxolan-3-yl] carbonate?
The InChIKey is LIOLFAOOWIXXNX-CJZJGRSOSA-N. The full InChI is InChI=1S/C35H33F2N4O12P/c36-35(37)29(52-34(45)49-21-24-12-6-2-7-13-24)27(22-50-54(46,40-26-17-19-47-30(26)42)53-25-14-8-3-9-15-25)51-31(35)41-18-16-28(38-32(41)43)39-33(44)48-20-23-10-4-1-5-11-23/h1-16,18,26-27,29,31H,17,19-22H2,(H,40,46)(H,38,39,43,44)/t26-,27?,29+,31+,54-/m0/s1.
What are the key properties of benzyl [(3R,5R)-4,4-difluoro-2-[[[[(3S)-2-oxooxolan-3-yl]amino]-phenoxyphosphoryl]oxymethyl]-5-[2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]oxolan-3-yl] carbonate?
benzyl [(3R,5R)-4,4-difluoro-2-[[[[(3S)-2-oxooxolan-3-yl]amino]-phenoxyphosphoryl]oxymethyl]-5-[2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]oxolan-3-yl] carbonate has a molecular weight of 770.64 g/mol, XLogP of 5.36, 14 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl [(3R,5R)-4,4-difluoro-2-[[[[(3S)-2-oxooxolan-3-yl]amino]-phenoxyphosphoryl]oxymethyl]-5-[2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]oxolan-3-yl] carbonate is sourced from PubChem (CID 154487205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).