methyl N-[2-dimethoxyphosphoryl-2-[[2-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyacetyl]amino]acetyl]-N-methylcarbamate

C17H25N4O13P — CID 90921440

IUPACmethyl N-[2-dimethoxyphosphoryl-2-[[2-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyacetyl]amino]acetyl]-N-methylcarbamate
SMILESCOC(=O)N(C)C(=O)C(NC(=O)C(O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O)P(=O)(OC)OC
InChIInChI=1S/C17H25N4O13P/c1-20(17(29)31-2)14(27)13(35(30,32-3)33-4)19-12(26)10(25)11-8(23)9(24)15(34-11)21-6-5-7(22)18-16(21)28/h5-6,8-11,13,15,23-25H,1-4H3,(H,19,26)(H,18,22,28)/t8-,9+,10?,11-,13?,15+/m0/s1
InChIKeyAMEXSQRUBPREOV-OIBYCYOMSA-N
MW524.38 g/mol
LogP-3.33
Rot. Bonds8

About methyl N-[2-dimethoxyphosphoryl-2-[[2-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyacetyl]amino]acetyl]-N-methylcarbamate

methyl N-[2-dimethoxyphosphoryl-2-[[2-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyacetyl]amino]acetyl]-N-methylcarbamate (PubChem CID 90921440) has the molecular formula C17H25N4O13P and a molecular weight of 524.38 g/mol. Its IUPAC name is methyl N-[2-dimethoxyphosphoryl-2-[[2-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyacetyl]amino]acetyl]-N-methylcarbamate.

Molecular Properties

Compound Namemethyl N-[2-dimethoxyphosphoryl-2-[[2-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyacetyl]amino]acetyl]-N-methylcarbamate
PubChem CID90921440
Molecular FormulaC17H25N4O13P
Molecular Weight524.38 g/mol
Exact Mass524.12
IUPAC Namemethyl N-[2-dimethoxyphosphoryl-2-[[2-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyacetyl]amino]acetyl]-N-methylcarbamate
SMILESCOC(=O)N(C)C(=O)C(NC(=O)C(O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O)P(=O)(OC)OC
InChIInChI=1S/C17H25N4O13P/c1-20(17(29)31-2)14(27)13(35(30,32-3)33-4)19-12(26)10(25)11-8(23)9(24)15(34-11)21-6-5-7(22)18-16(21)28/h5-6,8-11,13,15,23-25H,1-4H3,(H,19,26)(H,18,22,28)/t8-,9+,10?,11-,13?,15+/m0/s1
InChIKeyAMEXSQRUBPREOV-OIBYCYOMSA-N
XLogP-3.33
TPSA236.02 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.38
LogP ≤ 5-3.33
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze methyl N-[2-dimethoxyphosphoryl-2-[[2-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyacetyl]amino]acetyl]-N-methylcarbamate with MolForge

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Related Compounds

1-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(1-hydroxy-2-oxopropyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 101420388
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(1R)-1-hydroxyethyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 59504113
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(1-hydroxy-2-methoxyethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 150413934
[(2S)-2-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-1,2-dihydroxyethyl]phosphonic acid
CID 101079717
1-[(2R,3R,4S,5S)-5-[bromo(hydroxy)methyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 22215976
2-[5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-methoxyoxolan-2-yl]-2-hydroxyacetamide
CID 144796916
N-[4-(diethoxyphosphorylmethyl)phenyl]-3-[[2-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyacetyl]amino]propanamide
CID 91580310
1-[(2R,3R,4S,5S)-5-[(R)-fluoro(methylsulfanyl)methyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 175676588
[(3R,4R,5R,6R)-3-acetamido-1-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-1,5,6,7-tetrahydroxy-2-oxoheptan-4-yl] phosphono hydrogen phosphate
CID 87405585
[bromo-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl] dihydrogen phosphate
CID 141357421
(2S)-2-[[(2S,3S,4S)-2-amino-4-hydroxy-4-(4-methoxyphenyl)-3-methylbutanoyl]amino]-2-[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]acetic acid
CID 135012388
1-[(2R,4S,5R)-5-(1,2-dihydroxyethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 91049641

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-dimethoxyphosphoryl-2-[[2-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyacetyl]amino]acetyl]-N-methylcarbamate?
The IUPAC name of methyl N-[2-dimethoxyphosphoryl-2-[[2-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyacetyl]amino]acetyl]-N-methylcarbamate (CID 90921440) is methyl N-[2-dimethoxyphosphoryl-2-[[2-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyacetyl]amino]acetyl]-N-methylcarbamate.
What is the SMILES notation for methyl N-[2-dimethoxyphosphoryl-2-[[2-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyacetyl]amino]acetyl]-N-methylcarbamate?
The canonical SMILES for methyl N-[2-dimethoxyphosphoryl-2-[[2-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyacetyl]amino]acetyl]-N-methylcarbamate is COC(=O)N(C)C(=O)C(NC(=O)C(O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O)P(=O)(OC)OC.
What is the InChIKey of methyl N-[2-dimethoxyphosphoryl-2-[[2-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyacetyl]amino]acetyl]-N-methylcarbamate?
The InChIKey is AMEXSQRUBPREOV-OIBYCYOMSA-N. The full InChI is InChI=1S/C17H25N4O13P/c1-20(17(29)31-2)14(27)13(35(30,32-3)33-4)19-12(26)10(25)11-8(23)9(24)15(34-11)21-6-5-7(22)18-16(21)28/h5-6,8-11,13,15,23-25H,1-4H3,(H,19,26)(H,18,22,28)/t8-,9+,10?,11-,13?,15+/m0/s1.
What are the key properties of methyl N-[2-dimethoxyphosphoryl-2-[[2-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyacetyl]amino]acetyl]-N-methylcarbamate?
methyl N-[2-dimethoxyphosphoryl-2-[[2-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyacetyl]amino]acetyl]-N-methylcarbamate has a molecular weight of 524.38 g/mol, XLogP of -3.33, 8 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-dimethoxyphosphoryl-2-[[2-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyacetyl]amino]acetyl]-N-methylcarbamate is sourced from PubChem (CID 90921440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).