methyl (1S,3R,4R)-3-acetamido-1-[[(2R,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-3,4-diacetyloxyoxolan-2-yl]methoxy-phenylmethoxyphosphoryl]oxy-4,5-diacetyloxycyclohexane-1-carboxylate

C36H45N4O18P — CID 134831574

IUPACmethyl (1S,3R,4R)-3-acetamido-1-[[(2R,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-3,4-diacetyloxyoxolan-2-yl]methoxy-phenylmethoxyphosphoryl]oxy-4,5-diacetyloxycyclohexane-1-carboxylate
SMILESCOC(=O)[C@@]1(OP(=O)(OCc2ccccc2)OC[C@H]2O[C@@H](n3ccc(NC(C)=O)nc3=O)C(OC(C)=O)C2OC(C)=O)CC(OC(C)=O)[C@H](OC(C)=O)[C@H](NC(C)=O)C1
InChIInChI=1S/C36H45N4O18P/c1-19(41)37-26-15-36(34(47)50-7,16-27(53-21(3)43)30(26)54-22(4)44)58-59(49,51-17-25-11-9-8-10-12-25)52-18-28-31(55-23(5)45)32(56-24(6)46)33(57-28)40-14-13-29(38-20(2)42)39-35(40)48/h8-14,26-28,30-33H,15-18H2,1-7H3,(H,37,41)(H,38,39,42,48)/t26-,27?,28-,30-,31?,32?,33-,36+,59?/m1/s1
InChIKeyWBKZABGHSFJSOE-ZNOLGGTHSA-N
MW852.74 g/mol
LogP1.39
Rot. Bonds16

About methyl (1S,3R,4R)-3-acetamido-1-[[(2R,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-3,4-diacetyloxyoxolan-2-yl]methoxy-phenylmethoxyphosphoryl]oxy-4,5-diacetyloxycyclohexane-1-carboxylate

methyl (1S,3R,4R)-3-acetamido-1-[[(2R,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-3,4-diacetyloxyoxolan-2-yl]methoxy-phenylmethoxyphosphoryl]oxy-4,5-diacetyloxycyclohexane-1-carboxylate (PubChem CID 134831574) has the molecular formula C36H45N4O18P and a molecular weight of 852.74 g/mol. Its IUPAC name is methyl (1S,3R,4R)-3-acetamido-1-[[(2R,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-3,4-diacetyloxyoxolan-2-yl]methoxy-phenylmethoxyphosphoryl]oxy-4,5-diacetyloxycyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,3R,4R)-3-acetamido-1-[[(2R,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-3,4-diacetyloxyoxolan-2-yl]methoxy-phenylmethoxyphosphoryl]oxy-4,5-diacetyloxycyclohexane-1-carboxylate
PubChem CID134831574
Molecular FormulaC36H45N4O18P
Molecular Weight852.74 g/mol
Exact Mass852.25
IUPAC Namemethyl (1S,3R,4R)-3-acetamido-1-[[(2R,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-3,4-diacetyloxyoxolan-2-yl]methoxy-phenylmethoxyphosphoryl]oxy-4,5-diacetyloxycyclohexane-1-carboxylate
SMILESCOC(=O)[C@@]1(OP(=O)(OCc2ccccc2)OC[C@H]2O[C@@H](n3ccc(NC(C)=O)nc3=O)C(OC(C)=O)C2OC(C)=O)CC(OC(C)=O)[C@H](OC(C)=O)[C@H](NC(C)=O)C1
InChIInChI=1S/C36H45N4O18P/c1-19(41)37-26-15-36(34(47)50-7,16-27(53-21(3)43)30(26)54-22(4)44)58-59(49,51-17-25-11-9-8-10-12-25)52-18-28-31(55-23(5)45)32(56-24(6)46)33(57-28)40-14-13-29(38-20(2)42)39-35(40)48/h8-14,26-28,30-33H,15-18H2,1-7H3,(H,37,41)(H,38,39,42,48)/t26-,27?,28-,30-,31?,32?,33-,36+,59?/m1/s1
InChIKeyWBKZABGHSFJSOE-ZNOLGGTHSA-N
XLogP1.39
TPSA278.58 Ų
H-Bond Donors2
H-Bond Acceptors20
Rotatable Bonds16
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500852.74
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze methyl (1S,3R,4R)-3-acetamido-1-[[(2R,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-3,4-diacetyloxyoxolan-2-yl]methoxy-phenylmethoxyphosphoryl]oxy-4,5-diacetyloxycyclohexane-1-carboxylate with MolForge

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Related Compounds

methyl (1R,4S,5R)-4-acetamido-1-[[(2R,3R,4R,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-3,4-diacetyloxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-acetyloxycyclohex-2-ene-1-carboxylate
CID 11803464
[5-(4-acetamido-2-oxopyrimidin-1-yl)-3-acetyloxy-4-bromooxolan-2-yl]methyl acetate
CID 14750584
methyl (2S,4R,5R)-3,4,5-triacetyloxy-6-[bis(phenylmethoxy)phosphoryloxymethyl]oxane-2-carboxylate
CID 71013931
N-[1-[(2R,3S,5R)-5-ethyl-3,4-dimethoxyoxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide
CID 130467437
[(2R,3R,4R,5R)-2-(4-acetamido-2-oxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] acetate
CID 101011047
methyl 2-[(2S,4R,5S)-3,4,5-triacetyloxy-6-[bis(phenylmethoxy)phosphoryloxymethyl]oxan-2-yl]acetate
CID 59197721
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(4-(15N)azanyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 10690498
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(2-oxo-4-phenylpyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 162409698
[(2R,3S,5R)-4-acetyloxy-2-ethyl-5-[2-oxo-4-(trimethylsilylamino)pyrimidin-1-yl]oxolan-3-yl] acetate
CID 159365981
methyl (2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-[[(2R,3R,4R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3,4-dibenzoyloxyoxolan-2-yl]methoxy-prop-2-enoxyphosphoryl]sulfanyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 10534330
methyl (2S,3R,4R,5S,6R)-5-acetamido-2-[[(2R,3R,4R,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-3,4-diacetyloxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-acetyloxy-3-fluoro-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 100950976
N-[1-[(2R,3R,4S,5R)-3-[(1,3-dioxoisoindol-2-yl)methyl]-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide
CID 102293477

Frequently Asked Questions

What is the IUPAC name of methyl (1S,3R,4R)-3-acetamido-1-[[(2R,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-3,4-diacetyloxyoxolan-2-yl]methoxy-phenylmethoxyphosphoryl]oxy-4,5-diacetyloxycyclohexane-1-carboxylate?
The IUPAC name of methyl (1S,3R,4R)-3-acetamido-1-[[(2R,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-3,4-diacetyloxyoxolan-2-yl]methoxy-phenylmethoxyphosphoryl]oxy-4,5-diacetyloxycyclohexane-1-carboxylate (CID 134831574) is methyl (1S,3R,4R)-3-acetamido-1-[[(2R,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-3,4-diacetyloxyoxolan-2-yl]methoxy-phenylmethoxyphosphoryl]oxy-4,5-diacetyloxycyclohexane-1-carboxylate.
What is the SMILES notation for methyl (1S,3R,4R)-3-acetamido-1-[[(2R,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-3,4-diacetyloxyoxolan-2-yl]methoxy-phenylmethoxyphosphoryl]oxy-4,5-diacetyloxycyclohexane-1-carboxylate?
The canonical SMILES for methyl (1S,3R,4R)-3-acetamido-1-[[(2R,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-3,4-diacetyloxyoxolan-2-yl]methoxy-phenylmethoxyphosphoryl]oxy-4,5-diacetyloxycyclohexane-1-carboxylate is COC(=O)[C@@]1(OP(=O)(OCc2ccccc2)OC[C@H]2O[C@@H](n3ccc(NC(C)=O)nc3=O)C(OC(C)=O)C2OC(C)=O)CC(OC(C)=O)[C@H](OC(C)=O)[C@H](NC(C)=O)C1.
What is the InChIKey of methyl (1S,3R,4R)-3-acetamido-1-[[(2R,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-3,4-diacetyloxyoxolan-2-yl]methoxy-phenylmethoxyphosphoryl]oxy-4,5-diacetyloxycyclohexane-1-carboxylate?
The InChIKey is WBKZABGHSFJSOE-ZNOLGGTHSA-N. The full InChI is InChI=1S/C36H45N4O18P/c1-19(41)37-26-15-36(34(47)50-7,16-27(53-21(3)43)30(26)54-22(4)44)58-59(49,51-17-25-11-9-8-10-12-25)52-18-28-31(55-23(5)45)32(56-24(6)46)33(57-28)40-14-13-29(38-20(2)42)39-35(40)48/h8-14,26-28,30-33H,15-18H2,1-7H3,(H,37,41)(H,38,39,42,48)/t26-,27?,28-,30-,31?,32?,33-,36+,59?/m1/s1.
What are the key properties of methyl (1S,3R,4R)-3-acetamido-1-[[(2R,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-3,4-diacetyloxyoxolan-2-yl]methoxy-phenylmethoxyphosphoryl]oxy-4,5-diacetyloxycyclohexane-1-carboxylate?
methyl (1S,3R,4R)-3-acetamido-1-[[(2R,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-3,4-diacetyloxyoxolan-2-yl]methoxy-phenylmethoxyphosphoryl]oxy-4,5-diacetyloxycyclohexane-1-carboxylate has a molecular weight of 852.74 g/mol, XLogP of 1.39, 16 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,3R,4R)-3-acetamido-1-[[(2R,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-3,4-diacetyloxyoxolan-2-yl]methoxy-phenylmethoxyphosphoryl]oxy-4,5-diacetyloxycyclohexane-1-carboxylate is sourced from PubChem (CID 134831574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).