(2R)-3-[[(2R,3R,4R,5S,6R)-3-acetamido-4-carbamoyloxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-hydroxyphosphoryl]oxy-2-pentoxypropanoic acid

C17H31N2O13P — CID 102058552

IUPAC(2R)-3-[[(2R,3R,4R,5S,6R)-3-acetamido-4-carbamoyloxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-hydroxyphosphoryl]oxy-2-pentoxypropanoic acid
SMILESCCCCCO[C@H](COP(=O)(O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](OC(N)=O)[C@H]1NC(C)=O)C(=O)O
InChIInChI=1S/C17H31N2O13P/c1-3-4-5-6-28-11(15(23)24)8-29-33(26,27)32-16-12(19-9(2)21)14(31-17(18)25)13(22)10(7-20)30-16/h10-14,16,20,22H,3-8H2,1-2H3,(H2,18,25)(H,19,21)(H,23,24)(H,26,27)/t10-,11-,12-,13-,14-,16-/m1/s1
InChIKeyFQEQNESQNLIXMB-YIXJMHAVSA-N
MW502.41 g/mol
LogP-1.17
Rot. Bonds14

About (2R)-3-[[(2R,3R,4R,5S,6R)-3-acetamido-4-carbamoyloxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-hydroxyphosphoryl]oxy-2-pentoxypropanoic acid

(2R)-3-[[(2R,3R,4R,5S,6R)-3-acetamido-4-carbamoyloxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-hydroxyphosphoryl]oxy-2-pentoxypropanoic acid (PubChem CID 102058552) has the molecular formula C17H31N2O13P and a molecular weight of 502.41 g/mol. Its IUPAC name is (2R)-3-[[(2R,3R,4R,5S,6R)-3-acetamido-4-carbamoyloxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-hydroxyphosphoryl]oxy-2-pentoxypropanoic acid.

Molecular Properties

Compound Name(2R)-3-[[(2R,3R,4R,5S,6R)-3-acetamido-4-carbamoyloxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-hydroxyphosphoryl]oxy-2-pentoxypropanoic acid
PubChem CID102058552
Molecular FormulaC17H31N2O13P
Molecular Weight502.41 g/mol
Exact Mass502.16
IUPAC Name(2R)-3-[[(2R,3R,4R,5S,6R)-3-acetamido-4-carbamoyloxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-hydroxyphosphoryl]oxy-2-pentoxypropanoic acid
SMILESCCCCCO[C@H](COP(=O)(O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](OC(N)=O)[C@H]1NC(C)=O)C(=O)O
InChIInChI=1S/C17H31N2O13P/c1-3-4-5-6-28-11(15(23)24)8-29-33(26,27)32-16-12(19-9(2)21)14(31-17(18)25)13(22)10(7-20)30-16/h10-14,16,20,22H,3-8H2,1-2H3,(H2,18,25)(H,19,21)(H,23,24)(H,26,27)/t10-,11-,12-,13-,14-,16-/m1/s1
InChIKeyFQEQNESQNLIXMB-YIXJMHAVSA-N
XLogP-1.17
TPSA233.40 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500502.41
LogP ≤ 5-1.17
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (2R)-3-[[(2R,3R,4R,5S,6R)-3-acetamido-4-carbamoyloxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-hydroxyphosphoryl]oxy-2-pentoxypropanoic acid 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

[(1R,2R,3S,4R,5R,6R)-2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,5,6-tetrahydroxycyclohexyl] [(2R)-2,3-dioctadecoxypropyl] hydrogen phosphate
CID 102303661
(2R)-3-[[(2R,3R,4S,5R,6S)-3-[(3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-carbamoyl-4-carbamoyloxy-5-hydroxyoxan-2-yl]oxy-hydroxyphosphoryl]oxy-2-(3,8,8,11,14,18-hexamethylnonadecoxy)propanoic acid
CID 10260661
(2R)-3-[[(3S,4S)-3-[(2S,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-carbamoyl-4-carbamoyloxy-5-hydroxyoxan-2-yl]oxy-hydroxyphosphoryl]oxy-2-(3,7,11-trimethyldodeca-2,6,10-trienoxy)propanoic acid
CID 123219240
[(2R,3S,4R,5R)-5-acetamido-3,4-diacetyloxy-6-[decoxy(hydroxy)phosphoryl]oxyoxan-2-yl]methyl acetate
CID 134824405
[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] [(2R,3S,4S,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl hydrogen phosphate
CID 91846204
[(2S,3R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] [(2R,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate
CID 170518359
(2R)-3-[[(2R,3R,4R,5S,6S)-3-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2R,3R,4S,5R,6S)-6-carbamoyl-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-6-carbamoyl-4-carbamoyloxy-5-hydroxy-5-methyloxan-2-yl]oxy-hydroxyphosphoryl]oxy-2-[2-[methyl(octadecyl)amino]ethoxy]propanoic acid
CID 10606523
[(2R,3S,4R,5S,6S)-5-acetamido-6-(2-aminoethoxy)-3,4-dihydroxyoxan-2-yl]methyl [(2R,3S,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate
CID 101205392
N-[(2R,3S,4S,5R,6S)-5-hydroxy-6-(hydroxymethyl)-2-octoxy-4-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
CID 124914572
N-[(2R,3S,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-pentoxyoxan-3-yl]acetamide
CID 7155080
N-[(2R,3R,4R,5S,6R)-2-[(2S)-3-hexadecoxy-2-methoxypropoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 10768639
N-[4,5-dihydroxy-6-(hydroxymethyl)-2-octadecoxyoxan-3-yl]acetamide
CID 22465082

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[[(2R,3R,4R,5S,6R)-3-acetamido-4-carbamoyloxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-hydroxyphosphoryl]oxy-2-pentoxypropanoic acid?
The IUPAC name of (2R)-3-[[(2R,3R,4R,5S,6R)-3-acetamido-4-carbamoyloxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-hydroxyphosphoryl]oxy-2-pentoxypropanoic acid (CID 102058552) is (2R)-3-[[(2R,3R,4R,5S,6R)-3-acetamido-4-carbamoyloxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-hydroxyphosphoryl]oxy-2-pentoxypropanoic acid.
What is the SMILES notation for (2R)-3-[[(2R,3R,4R,5S,6R)-3-acetamido-4-carbamoyloxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-hydroxyphosphoryl]oxy-2-pentoxypropanoic acid?
The canonical SMILES for (2R)-3-[[(2R,3R,4R,5S,6R)-3-acetamido-4-carbamoyloxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-hydroxyphosphoryl]oxy-2-pentoxypropanoic acid is CCCCCO[C@H](COP(=O)(O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](OC(N)=O)[C@H]1NC(C)=O)C(=O)O.
What is the InChIKey of (2R)-3-[[(2R,3R,4R,5S,6R)-3-acetamido-4-carbamoyloxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-hydroxyphosphoryl]oxy-2-pentoxypropanoic acid?
The InChIKey is FQEQNESQNLIXMB-YIXJMHAVSA-N. The full InChI is InChI=1S/C17H31N2O13P/c1-3-4-5-6-28-11(15(23)24)8-29-33(26,27)32-16-12(19-9(2)21)14(31-17(18)25)13(22)10(7-20)30-16/h10-14,16,20,22H,3-8H2,1-2H3,(H2,18,25)(H,19,21)(H,23,24)(H,26,27)/t10-,11-,12-,13-,14-,16-/m1/s1.
What are the key properties of (2R)-3-[[(2R,3R,4R,5S,6R)-3-acetamido-4-carbamoyloxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-hydroxyphosphoryl]oxy-2-pentoxypropanoic acid?
(2R)-3-[[(2R,3R,4R,5S,6R)-3-acetamido-4-carbamoyloxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-hydroxyphosphoryl]oxy-2-pentoxypropanoic acid has a molecular weight of 502.41 g/mol, XLogP of -1.17, 14 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[[(2R,3R,4R,5S,6R)-3-acetamido-4-carbamoyloxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-hydroxyphosphoryl]oxy-2-pentoxypropanoic acid is sourced from PubChem (CID 102058552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).