1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-[2-(4-nitrophenyl)ethoxy]phosphanyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione

C45H53N4O10P — CID 101006257

IUPAC1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-[2-(4-nitrophenyl)ethoxy]phosphanyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCOc1ccc(C(OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2OP(OCCc2ccc([N+](=O)[O-])cc2)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C45H53N4O10P/c1-30(2)48(31(3)4)60(57-26-25-33-13-19-37(20-14-33)49(52)53)59-40-27-42(47-28-32(5)43(50)46-44(47)51)58-41(40)29-56-45(34-11-9-8-10-12-34,35-15-21-38(54-6)22-16-35)36-17-23-39(55-7)24-18-36/h8-24,28,30-31,40-42H,25-27,29H2,1-7H3,(H,46,50,51)/t40-,41+,42+,60?/m0/s1
InChIKeyYYSBBEHEBLGABB-FPRICFGYSA-N
MW840.91 g/mol
LogP8.06
Rot. Bonds19

About 1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-[2-(4-nitrophenyl)ethoxy]phosphanyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione

1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-[2-(4-nitrophenyl)ethoxy]phosphanyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 101006257) has the molecular formula C45H53N4O10P and a molecular weight of 840.91 g/mol. Its IUPAC name is 1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-[2-(4-nitrophenyl)ethoxy]phosphanyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-[2-(4-nitrophenyl)ethoxy]phosphanyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
PubChem CID101006257
Molecular FormulaC45H53N4O10P
Molecular Weight840.91 g/mol
Exact Mass840.35
IUPAC Name1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-[2-(4-nitrophenyl)ethoxy]phosphanyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCOc1ccc(C(OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2OP(OCCc2ccc([N+](=O)[O-])cc2)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C45H53N4O10P/c1-30(2)48(31(3)4)60(57-26-25-33-13-19-37(20-14-33)49(52)53)59-40-27-42(47-28-32(5)43(50)46-44(47)51)58-41(40)29-56-45(34-11-9-8-10-12-34,35-15-21-38(54-6)22-16-35)36-17-23-39(55-7)24-18-36/h8-24,28,30-31,40-42H,25-27,29H2,1-7H3,(H,46,50,51)/t40-,41+,42+,60?/m0/s1
InChIKeyYYSBBEHEBLGABB-FPRICFGYSA-N
XLogP8.06
TPSA156.62 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500840.91
LogP ≤ 58.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-[2-(4-nitrophenyl)ethoxy]phosphanyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione 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

5-[[(2R,3R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxy-2,2-dimethylpentanethioic S-acid
CID 87690824
[(2R,3R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-nitrobenzenesulfonate
CID 12042673
3-[[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-octa-1,7-diynyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 75534954
ethyl 1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2,4-dioxopyrimidine-5-carboxylate
CID 10724056
2-(4-nitrophenyl)ethyl N-[1-[(2R,4S,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate
CID 101090463
1-[(2R,4S,5R)-4-[[(1S,3S,3aR)-3-[(4-nitrophenyl)methyl]-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 73330991
3-[[(2R,3S,5R)-2-[2-[[(2S,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]methyl-ethoxyphosphoryl]ethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 101205051
1-[(2R,4S,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-5-[[[di(propan-2-yl)amino]-prop-2-enoxyphosphanyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 11320132
[(2S,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] methanesulfonate
CID 92906881
3-[[di(propan-2-yl)amino]-[(2R,3R,5R)-2-[[[(4-methoxyphenyl)-diphenylmethyl]amino]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphanyl]oxypropanenitrile
CID 172642877
3-[[di(propan-2-yl)amino]-[2-[[(4-methoxyphenyl)-(4-methylphenyl)-phenylmethoxy]methyl]-5-[5-(1-methyltriazol-4-yl)-2,4-dioxopyrimidin-1-yl]oxolan-3-yl]oxyphosphanyl]oxypropanenitrile
CID 160568665
[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-oxophosphanium
CID 14606960

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-[2-(4-nitrophenyl)ethoxy]phosphanyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-[2-(4-nitrophenyl)ethoxy]phosphanyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione (CID 101006257) is 1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-[2-(4-nitrophenyl)ethoxy]phosphanyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-[2-(4-nitrophenyl)ethoxy]phosphanyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-[2-(4-nitrophenyl)ethoxy]phosphanyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione is COc1ccc(C(OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2OP(OCCc2ccc([N+](=O)[O-])cc2)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of 1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-[2-(4-nitrophenyl)ethoxy]phosphanyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The InChIKey is YYSBBEHEBLGABB-FPRICFGYSA-N. The full InChI is InChI=1S/C45H53N4O10P/c1-30(2)48(31(3)4)60(57-26-25-33-13-19-37(20-14-33)49(52)53)59-40-27-42(47-28-32(5)43(50)46-44(47)51)58-41(40)29-56-45(34-11-9-8-10-12-34,35-15-21-38(54-6)22-16-35)36-17-23-39(55-7)24-18-36/h8-24,28,30-31,40-42H,25-27,29H2,1-7H3,(H,46,50,51)/t40-,41+,42+,60?/m0/s1.
What are the key properties of 1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-[2-(4-nitrophenyl)ethoxy]phosphanyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione?
1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-[2-(4-nitrophenyl)ethoxy]phosphanyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 840.91 g/mol, XLogP of 8.06, 19 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-[2-(4-nitrophenyl)ethoxy]phosphanyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 101006257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).