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

C27H35N4O16P — CID 11803464

IUPACmethyl (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
SMILESCOC(=O)[C@]1(OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(NC(C)=O)nc3=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)C=C[C@H](NC(C)=O)[C@H](OC(C)=O)C1
InChIInChI=1S/C27H35N4O16P/c1-13(32)28-18-7-9-27(25(37)41-6,11-19(18)43-15(3)34)47-48(39,40)42-12-20-22(44-16(4)35)23(45-17(5)36)24(46-20)31-10-8-21(29-14(2)33)30-26(31)38/h7-10,18-20,22-24H,11-12H2,1-6H3,(H,28,32)(H,39,40)(H,29,30,33,38)/t18-,19+,20+,22+,23+,24+,27-/m0/s1
InChIKeyQYJHSLOHKZERTD-BMCHCBABSA-N
MW702.56 g/mol
LogP-0.60
Rot. Bonds12

About 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

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 (PubChem CID 11803464) has the molecular formula C27H35N4O16P and a molecular weight of 702.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID11803464
Molecular FormulaC27H35N4O16P
Molecular Weight702.56 g/mol
Exact Mass702.18
IUPAC Namemethyl (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
SMILESCOC(=O)[C@]1(OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(NC(C)=O)nc3=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)C=C[C@H](NC(C)=O)[C@H](OC(C)=O)C1
InChIInChI=1S/C27H35N4O16P/c1-13(32)28-18-7-9-27(25(37)41-6,11-19(18)43-15(3)34)47-48(39,40)42-12-20-22(44-16(4)35)23(45-17(5)36)24(46-20)31-10-8-21(29-14(2)33)30-26(31)38/h7-10,18-20,22-24H,11-12H2,1-6H3,(H,28,32)(H,39,40)(H,29,30,33,38)/t18-,19+,20+,22+,23+,24+,27-/m0/s1
InChIKeyQYJHSLOHKZERTD-BMCHCBABSA-N
XLogP-0.60
TPSA263.28 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.56
LogP ≤ 5-0.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
[(2R,3R,4R,5R)-2-(4-acetamido-2-oxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] acetate
CID 101011047
[5-(4-acetamido-2-oxopyrimidin-1-yl)-3-acetyloxy-4-bromooxolan-2-yl]methyl acetate
CID 14750584
[(2R,4S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 176874079
[(2R,3S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] acetate
CID 688454
[(2R,4S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-4-hydroxy-3-propan-2-yloxyoxolan-2-yl]methyl propan-2-yl hydrogen phosphate
CID 176874084
[(2R,3S,5R)-4-acetyloxy-2-ethyl-5-[2-oxo-4-(trimethylsilylamino)pyrimidin-1-yl]oxolan-3-yl] acetate
CID 159365981
N-[1-[(2R,3S,5R)-5-ethyl-3,4-dimethoxyoxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide
CID 130467437
sodium [(2R,3S,4R,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(1R,5S,6R)-1,2-bis(methoxycarbonyl)-6-bicyclo[3.1.0]hex-2-enyl]methyl phosphate
CID 24769840
[(2S,3S,4S,5S)-3,4-diacetyloxy-5-(4-methoxy-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 134928391
N-[1-[(2R,3R,4R,5R)-5-(aminomethyl)-4-hydroxy-3-methoxyoxolan-2-yl]-2-oxopyrimidin-4-yl]acetamide
CID 177291438

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@]1(OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(NC(C)=O)nc3=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)C=C[C@H](NC(C)=O)[C@H](OC(C)=O)C1.
What is the InChIKey of 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?
The InChIKey is QYJHSLOHKZERTD-BMCHCBABSA-N. The full InChI is InChI=1S/C27H35N4O16P/c1-13(32)28-18-7-9-27(25(37)41-6,11-19(18)43-15(3)34)47-48(39,40)42-12-20-22(44-16(4)35)23(45-17(5)36)24(46-20)31-10-8-21(29-14(2)33)30-26(31)38/h7-10,18-20,22-24H,11-12H2,1-6H3,(H,28,32)(H,39,40)(H,29,30,33,38)/t18-,19+,20+,22+,23+,24+,27-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 702.56 g/mol, XLogP of -0.60, 12 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 11803464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).