N-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-[2-[formyl(methyl)amino]ethoxy]phosphoryl]oxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide

C47H56N5O10P — CID 91316229

IUPACN-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-[2-[formyl(methyl)amino]ethoxy]phosphoryl]oxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
SMILESCOc1ccc(C(OC[C@H]2O[C@@H](n3ccc(NC(=O)c4ccccc4)nc3=O)C[C@@H]2OP(=O)(OCCN(C)C=O)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C47H56N5O10P/c1-33(2)52(34(3)4)63(56,60-29-28-50(5)32-53)62-41-30-44(51-27-26-43(49-46(51)55)48-45(54)35-14-10-8-11-15-35)61-42(41)31-59-47(36-16-12-9-13-17-36,37-18-22-39(57-6)23-19-37)38-20-24-40(58-7)25-21-38/h8-27,32-34,41-42,44H,28-31H2,1-7H3,(H,48,49,54,55)/t41-,42+,44+,63?/m0/s1
InChIKeyFYUOMXTZLNTBMT-PFAFPHJGSA-N
MW881.96 g/mol
LogP7.53
Rot. Bonds21

About N-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-[2-[formyl(methyl)amino]ethoxy]phosphoryl]oxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide

N-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-[2-[formyl(methyl)amino]ethoxy]phosphoryl]oxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide (PubChem CID 91316229) has the molecular formula C47H56N5O10P and a molecular weight of 881.96 g/mol. Its IUPAC name is N-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-[2-[formyl(methyl)amino]ethoxy]phosphoryl]oxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide.

Molecular Properties

Compound NameN-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-[2-[formyl(methyl)amino]ethoxy]phosphoryl]oxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
PubChem CID91316229
Molecular FormulaC47H56N5O10P
Molecular Weight881.96 g/mol
Exact Mass881.38
IUPAC NameN-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-[2-[formyl(methyl)amino]ethoxy]phosphoryl]oxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
SMILESCOc1ccc(C(OC[C@H]2O[C@@H](n3ccc(NC(=O)c4ccccc4)nc3=O)C[C@@H]2OP(=O)(OCCN(C)C=O)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C47H56N5O10P/c1-33(2)52(34(3)4)63(56,60-29-28-50(5)32-53)62-41-30-44(51-27-26-43(49-46(51)55)48-45(54)35-14-10-8-11-15-35)61-42(41)31-59-47(36-16-12-9-13-17-36,37-18-22-39(57-6)23-19-37)38-20-24-40(58-7)25-21-38/h8-27,32-34,41-42,44H,28-31H2,1-7H3,(H,48,49,54,55)/t41-,42+,44+,63?/m0/s1
InChIKeyFYUOMXTZLNTBMT-PFAFPHJGSA-N
XLogP7.53
TPSA159.99 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds21
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500881.96
LogP ≤ 57.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

[(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] phosphate
CID 134885514
N-[1-[(2R,4S,5R)-4-[anilino(methyl)phosphoryl]oxy-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 10581116
N-[1-[(2S,4R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 11093414
[(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] (4-nitrophenyl) hydrogen phosphate
CID 10985850
4-[(2S,3R,5S)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-4-oxobutanoic acid
CID 124929492
[(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]-hydroxy-(1-triphenylsilylprop-1-enyl)phosphanium
CID 149149812
[5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] 4-oxopentanoate
CID 118483571
N-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[(E)-4-cyanobut-2-enoxy]-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 101040352
[(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] [(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-[(4-chlorophenoxy)-hydroxyphosphoryl]oxyoxolan-2-yl]methyl (4-chlorophenyl) phosphate;N,N-diethylethanamine
CID 131954733
[(2R,3R,5R)-5-[4-[(4-methoxybenzoyl)amino]-2-oxopyrimidin-1-yl]-2-(trityloxymethyl)oxolan-3-yl] 4-oxopentanoate
CID 99667495
[(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-N-(2-cyanoethyl)phosphonamidous acid
CID 175675854
[[(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-(4-nitrophenoxy)phosphinothioyl] diphenyl phosphate
CID 11018609

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-[2-[formyl(methyl)amino]ethoxy]phosphoryl]oxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide?
The IUPAC name of N-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-[2-[formyl(methyl)amino]ethoxy]phosphoryl]oxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide (CID 91316229) is N-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-[2-[formyl(methyl)amino]ethoxy]phosphoryl]oxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide.
What is the SMILES notation for N-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-[2-[formyl(methyl)amino]ethoxy]phosphoryl]oxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide?
The canonical SMILES for N-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-[2-[formyl(methyl)amino]ethoxy]phosphoryl]oxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide is COc1ccc(C(OC[C@H]2O[C@@H](n3ccc(NC(=O)c4ccccc4)nc3=O)C[C@@H]2OP(=O)(OCCN(C)C=O)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of N-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-[2-[formyl(methyl)amino]ethoxy]phosphoryl]oxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide?
The InChIKey is FYUOMXTZLNTBMT-PFAFPHJGSA-N. The full InChI is InChI=1S/C47H56N5O10P/c1-33(2)52(34(3)4)63(56,60-29-28-50(5)32-53)62-41-30-44(51-27-26-43(49-46(51)55)48-45(54)35-14-10-8-11-15-35)61-42(41)31-59-47(36-16-12-9-13-17-36,37-18-22-39(57-6)23-19-37)38-20-24-40(58-7)25-21-38/h8-27,32-34,41-42,44H,28-31H2,1-7H3,(H,48,49,54,55)/t41-,42+,44+,63?/m0/s1.
What are the key properties of N-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-[2-[formyl(methyl)amino]ethoxy]phosphoryl]oxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide?
N-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-[2-[formyl(methyl)amino]ethoxy]phosphoryl]oxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide has a molecular weight of 881.96 g/mol, XLogP of 7.53, 21 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-[2-[formyl(methyl)amino]ethoxy]phosphoryl]oxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide is sourced from PubChem (CID 91316229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).