methyl (2R,4S,5R,6R)-2-[[(2R,3R,4R,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-3,4-diacetyloxyoxolan-2-yl]methoxy-prop-2-enoxyphosphanyl]oxy-4-acetyloxy-5-[(2-acetyloxyacetyl)amino]-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate

C40H53N4O24P — CID 11829134

IUPACmethyl (2R,4S,5R,6R)-2-[[(2R,3R,4R,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-3,4-diacetyloxyoxolan-2-yl]methoxy-prop-2-enoxyphosphanyl]oxy-4-acetyloxy-5-[(2-acetyloxyacetyl)amino]-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
SMILESC=CCOP(OC[C@H]1O[C@@H](n2ccc(NC(C)=O)nc2=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O)O[C@@]1(C(=O)OC)C[C@H](OC(C)=O)[C@@H](NC(=O)COC(C)=O)[C@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O1
InChIInChI=1S/C40H53N4O24P/c1-11-14-59-69(60-17-29-34(64-25(8)51)36(65-26(9)52)37(66-29)44-13-12-30(41-19(2)45)42-39(44)55)68-40(38(54)56-10)15-27(61-22(5)48)32(43-31(53)18-58-21(4)47)35(67-40)33(63-24(7)50)28(62-23(6)49)16-57-20(3)46/h11-13,27-29,32-37H,1,14-18H2,2-10H3,(H,43,53)(H,41,42,45,55)/t27-,28+,29+,32+,33+,34+,35+,36+,37+,40+,69?/m0/s1
InChIKeyVHRSFDCGKFCFBC-AMLSVLHOSA-N
MW1004.84 g/mol
LogP-0.51
Rot. Bonds23

About methyl (2R,4S,5R,6R)-2-[[(2R,3R,4R,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-3,4-diacetyloxyoxolan-2-yl]methoxy-prop-2-enoxyphosphanyl]oxy-4-acetyloxy-5-[(2-acetyloxyacetyl)amino]-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate

methyl (2R,4S,5R,6R)-2-[[(2R,3R,4R,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-3,4-diacetyloxyoxolan-2-yl]methoxy-prop-2-enoxyphosphanyl]oxy-4-acetyloxy-5-[(2-acetyloxyacetyl)amino]-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate (PubChem CID 11829134) has the molecular formula C40H53N4O24P and a molecular weight of 1004.84 g/mol. Its IUPAC name is methyl (2R,4S,5R,6R)-2-[[(2R,3R,4R,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-3,4-diacetyloxyoxolan-2-yl]methoxy-prop-2-enoxyphosphanyl]oxy-4-acetyloxy-5-[(2-acetyloxyacetyl)amino]-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,4S,5R,6R)-2-[[(2R,3R,4R,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-3,4-diacetyloxyoxolan-2-yl]methoxy-prop-2-enoxyphosphanyl]oxy-4-acetyloxy-5-[(2-acetyloxyacetyl)amino]-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
PubChem CID11829134
Molecular FormulaC40H53N4O24P
Molecular Weight1004.84 g/mol
Exact Mass1004.28
IUPAC Namemethyl (2R,4S,5R,6R)-2-[[(2R,3R,4R,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-3,4-diacetyloxyoxolan-2-yl]methoxy-prop-2-enoxyphosphanyl]oxy-4-acetyloxy-5-[(2-acetyloxyacetyl)amino]-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
SMILESC=CCOP(OC[C@H]1O[C@@H](n2ccc(NC(C)=O)nc2=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O)O[C@@]1(C(=O)OC)C[C@H](OC(C)=O)[C@@H](NC(=O)COC(C)=O)[C@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O1
InChIInChI=1S/C40H53N4O24P/c1-11-14-59-69(60-17-29-34(64-25(8)51)36(65-26(9)52)37(66-29)44-13-12-30(41-19(2)45)42-39(44)55)68-40(38(54)56-10)15-27(61-22(5)48)32(43-31(53)18-58-21(4)47)35(67-40)33(63-24(7)50)28(62-23(6)49)16-57-20(3)46/h11-13,27-29,32-37H,1,14-18H2,2-10H3,(H,43,53)(H,41,42,45,55)/t27-,28+,29+,32+,33+,34+,35+,36+,37+,40+,69?/m0/s1
InChIKeyVHRSFDCGKFCFBC-AMLSVLHOSA-N
XLogP-0.51
TPSA349.64 Ų
H-Bond Donors2
H-Bond Acceptors26
Rotatable Bonds23
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001004.84
LogP ≤ 5-0.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1026

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 (2R,4S,5R,6R)-2-[[(2R,3R,4R,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-3,4-diacetyloxyoxolan-2-yl]methoxy-prop-2-enoxyphosphanyl]oxy-4-acetyloxy-5-[(2-acetyloxyacetyl)amino]-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,4S,5R,6R)-2-[[(2R,3R,4R,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-3,4-diacetyloxyoxolan-2-yl]methoxy-prop-2-enoxyphosphanyl]oxy-4-acetyloxy-5-[(2-acetyloxyacetyl)amino]-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?
The IUPAC name of methyl (2R,4S,5R,6R)-2-[[(2R,3R,4R,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-3,4-diacetyloxyoxolan-2-yl]methoxy-prop-2-enoxyphosphanyl]oxy-4-acetyloxy-5-[(2-acetyloxyacetyl)amino]-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate (CID 11829134) is methyl (2R,4S,5R,6R)-2-[[(2R,3R,4R,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-3,4-diacetyloxyoxolan-2-yl]methoxy-prop-2-enoxyphosphanyl]oxy-4-acetyloxy-5-[(2-acetyloxyacetyl)amino]-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate.
What is the SMILES notation for methyl (2R,4S,5R,6R)-2-[[(2R,3R,4R,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-3,4-diacetyloxyoxolan-2-yl]methoxy-prop-2-enoxyphosphanyl]oxy-4-acetyloxy-5-[(2-acetyloxyacetyl)amino]-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?
The canonical SMILES for methyl (2R,4S,5R,6R)-2-[[(2R,3R,4R,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-3,4-diacetyloxyoxolan-2-yl]methoxy-prop-2-enoxyphosphanyl]oxy-4-acetyloxy-5-[(2-acetyloxyacetyl)amino]-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate is C=CCOP(OC[C@H]1O[C@@H](n2ccc(NC(C)=O)nc2=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O)O[C@@]1(C(=O)OC)C[C@H](OC(C)=O)[C@@H](NC(=O)COC(C)=O)[C@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O1.
What is the InChIKey of methyl (2R,4S,5R,6R)-2-[[(2R,3R,4R,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-3,4-diacetyloxyoxolan-2-yl]methoxy-prop-2-enoxyphosphanyl]oxy-4-acetyloxy-5-[(2-acetyloxyacetyl)amino]-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?
The InChIKey is VHRSFDCGKFCFBC-AMLSVLHOSA-N. The full InChI is InChI=1S/C40H53N4O24P/c1-11-14-59-69(60-17-29-34(64-25(8)51)36(65-26(9)52)37(66-29)44-13-12-30(41-19(2)45)42-39(44)55)68-40(38(54)56-10)15-27(61-22(5)48)32(43-31(53)18-58-21(4)47)35(67-40)33(63-24(7)50)28(62-23(6)49)16-57-20(3)46/h11-13,27-29,32-37H,1,14-18H2,2-10H3,(H,43,53)(H,41,42,45,55)/t27-,28+,29+,32+,33+,34+,35+,36+,37+,40+,69?/m0/s1.
What are the key properties of methyl (2R,4S,5R,6R)-2-[[(2R,3R,4R,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-3,4-diacetyloxyoxolan-2-yl]methoxy-prop-2-enoxyphosphanyl]oxy-4-acetyloxy-5-[(2-acetyloxyacetyl)amino]-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?
methyl (2R,4S,5R,6R)-2-[[(2R,3R,4R,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-3,4-diacetyloxyoxolan-2-yl]methoxy-prop-2-enoxyphosphanyl]oxy-4-acetyloxy-5-[(2-acetyloxyacetyl)amino]-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate has a molecular weight of 1004.84 g/mol, XLogP of -0.51, 23 rotatable bonds, 2 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,4S,5R,6R)-2-[[(2R,3R,4R,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-3,4-diacetyloxyoxolan-2-yl]methoxy-prop-2-enoxyphosphanyl]oxy-4-acetyloxy-5-[(2-acetyloxyacetyl)amino]-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate is sourced from PubChem (CID 11829134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).