[2-[(2R,3R,4R,5R)-2-[[[2-[(2S,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl]acetyl]amino]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl]-2-cyanoethoxy]-N,N-di(propan-2-yl)phosphonamidous acid

C52H64N7O14P — CID 170333682

IUPAC[2-[(2R,3R,4R,5R)-2-[[[2-[(2S,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl]acetyl]amino]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl]-2-cyanoethoxy]-N,N-di(propan-2-yl)phosphonamidous acid
SMILESCOc1ccc(C(OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](OC)[C@@H]2CC(=O)NC[C@@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](OC)[C@@H]2C(C#N)COP(O)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C52H64N7O14P/c1-31(2)59(32(3)4)74(65)71-29-33(27-53)45-40(72-49(47(45)69-8)58-25-23-43(61)56-51(58)64)28-54-44(62)26-39-41(73-48(46(39)68-7)57-24-22-42(60)55-50(57)63)30-70-52(34-12-10-9-11-13-34,35-14-18-37(66-5)19-15-35)36-16-20-38(67-6)21-17-36/h9-25,31-33,39-41,45-49,65H,26,28-30H2,1-8H3,(H,54,62)(H,55,60,63)(H,56,61,64)/t33?,39-,40+,41-,45-,46-,47-,48-,49-,74?/m1/s1
InChIKeyPUIFZVWXUIHKIH-FGVZXZRZSA-N
MW1042.09 g/mol
LogP4.17
Rot. Bonds23

About [2-[(2R,3R,4R,5R)-2-[[[2-[(2S,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl]acetyl]amino]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl]-2-cyanoethoxy]-N,N-di(propan-2-yl)phosphonamidous acid

[2-[(2R,3R,4R,5R)-2-[[[2-[(2S,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl]acetyl]amino]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl]-2-cyanoethoxy]-N,N-di(propan-2-yl)phosphonamidous acid (PubChem CID 170333682) has the molecular formula C52H64N7O14P and a molecular weight of 1042.09 g/mol. Its IUPAC name is [2-[(2R,3R,4R,5R)-2-[[[2-[(2S,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl]acetyl]amino]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl]-2-cyanoethoxy]-N,N-di(propan-2-yl)phosphonamidous acid.

Molecular Properties

Compound Name[2-[(2R,3R,4R,5R)-2-[[[2-[(2S,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl]acetyl]amino]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl]-2-cyanoethoxy]-N,N-di(propan-2-yl)phosphonamidous acid
PubChem CID170333682
Molecular FormulaC52H64N7O14P
Molecular Weight1042.09 g/mol
Exact Mass1041.42
IUPAC Name[2-[(2R,3R,4R,5R)-2-[[[2-[(2S,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl]acetyl]amino]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl]-2-cyanoethoxy]-N,N-di(propan-2-yl)phosphonamidous acid
SMILESCOc1ccc(C(OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](OC)[C@@H]2CC(=O)NC[C@@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](OC)[C@@H]2C(C#N)COP(O)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C52H64N7O14P/c1-31(2)59(32(3)4)74(65)71-29-33(27-53)45-40(72-49(47(45)69-8)58-25-23-43(61)56-51(58)64)28-54-44(62)26-39-41(73-48(46(39)68-7)57-24-22-42(60)55-50(57)63)30-70-52(34-12-10-9-11-13-34,35-14-18-37(66-5)19-15-35)36-16-20-38(67-6)21-17-36/h9-25,31-33,39-41,45-49,65H,26,28-30H2,1-8H3,(H,54,62)(H,55,60,63)(H,56,61,64)/t33?,39-,40+,41-,45-,46-,47-,48-,49-,74?/m1/s1
InChIKeyPUIFZVWXUIHKIH-FGVZXZRZSA-N
XLogP4.17
TPSA259.92 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds23
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001042.09
LogP ≤ 54.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze [2-[(2R,3R,4R,5R)-2-[[[2-[(2S,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl]acetyl]amino]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl]-2-cyanoethoxy]-N,N-di(propan-2-yl)phosphonamidous acid with MolForge

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Related Compounds

[2-[(2S,3S,4R,5R)-2-[3-[[(2S,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-3-yl]methyl]-1,2,4-oxadiazol-5-yl]-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl]-2-cyanoethoxy]-N,N-di(propan-2-yl)phosphonamidous acid
CID 170334000
1-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 56945573
3-[[(2S,5S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 118481712
3-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 174090285
1-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-methylphosphanyl]oxy-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 167312638
3-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]peroxy-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxypropanenitrile
CID 101443371
[[[(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl]oxy-hydroxyphosphanyl]amino]-(2-cyanoethyl)-di(propan-2-yl)azanium
CID 71150662
1-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 11039002
1-[(2R,3S,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 68760496
4-[(2R,3S,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-4-oxobutanoic acid
CID 10509756
2-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl]acetonitrile
CID 102150200
3-[[(2R,3S,4R,5R)-4-amino-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 15279098

Frequently Asked Questions

What is the IUPAC name of [2-[(2R,3R,4R,5R)-2-[[[2-[(2S,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl]acetyl]amino]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl]-2-cyanoethoxy]-N,N-di(propan-2-yl)phosphonamidous acid?
The IUPAC name of [2-[(2R,3R,4R,5R)-2-[[[2-[(2S,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl]acetyl]amino]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl]-2-cyanoethoxy]-N,N-di(propan-2-yl)phosphonamidous acid (CID 170333682) is [2-[(2R,3R,4R,5R)-2-[[[2-[(2S,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl]acetyl]amino]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl]-2-cyanoethoxy]-N,N-di(propan-2-yl)phosphonamidous acid.
What is the SMILES notation for [2-[(2R,3R,4R,5R)-2-[[[2-[(2S,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl]acetyl]amino]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl]-2-cyanoethoxy]-N,N-di(propan-2-yl)phosphonamidous acid?
The canonical SMILES for [2-[(2R,3R,4R,5R)-2-[[[2-[(2S,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl]acetyl]amino]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl]-2-cyanoethoxy]-N,N-di(propan-2-yl)phosphonamidous acid is COc1ccc(C(OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](OC)[C@@H]2CC(=O)NC[C@@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](OC)[C@@H]2C(C#N)COP(O)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of [2-[(2R,3R,4R,5R)-2-[[[2-[(2S,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl]acetyl]amino]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl]-2-cyanoethoxy]-N,N-di(propan-2-yl)phosphonamidous acid?
The InChIKey is PUIFZVWXUIHKIH-FGVZXZRZSA-N. The full InChI is InChI=1S/C52H64N7O14P/c1-31(2)59(32(3)4)74(65)71-29-33(27-53)45-40(72-49(47(45)69-8)58-25-23-43(61)56-51(58)64)28-54-44(62)26-39-41(73-48(46(39)68-7)57-24-22-42(60)55-50(57)63)30-70-52(34-12-10-9-11-13-34,35-14-18-37(66-5)19-15-35)36-16-20-38(67-6)21-17-36/h9-25,31-33,39-41,45-49,65H,26,28-30H2,1-8H3,(H,54,62)(H,55,60,63)(H,56,61,64)/t33?,39-,40+,41-,45-,46-,47-,48-,49-,74?/m1/s1.
What are the key properties of [2-[(2R,3R,4R,5R)-2-[[[2-[(2S,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl]acetyl]amino]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl]-2-cyanoethoxy]-N,N-di(propan-2-yl)phosphonamidous acid?
[2-[(2R,3R,4R,5R)-2-[[[2-[(2S,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl]acetyl]amino]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl]-2-cyanoethoxy]-N,N-di(propan-2-yl)phosphonamidous acid has a molecular weight of 1042.09 g/mol, XLogP of 4.17, 23 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2R,3R,4R,5R)-2-[[[2-[(2S,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl]acetyl]amino]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl]-2-cyanoethoxy]-N,N-di(propan-2-yl)phosphonamidous acid is sourced from PubChem (CID 170333682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).