(4S,5R,6R)-5-amino-6-(1,3-dihydroxy-2-methoxypropyl)-2,4-dihydroxyoxane-2-carboxylic acid

C10H19NO8 — CID 174240920

IUPAC(4S,5R,6R)-5-amino-6-(1,3-dihydroxy-2-methoxypropyl)-2,4-dihydroxyoxane-2-carboxylic acid
SMILESCOC(CO)C(O)[C@@H]1OC(O)(C(=O)O)C[C@H](O)[C@H]1N
InChIInChI=1S/C10H19NO8/c1-18-5(3-12)7(14)8-6(11)4(13)2-10(17,19-8)9(15)16/h4-8,12-14,17H,2-3,11H2,1H3,(H,15,16)/t4-,5?,6+,7?,8+,10?/m0/s1
InChIKeyZSSVCOJHOQAMMB-BKYDTEDZSA-N
MW281.26 g/mol
LogP-3.40
Rot. Bonds5

About (4S,5R,6R)-5-amino-6-(1,3-dihydroxy-2-methoxypropyl)-2,4-dihydroxyoxane-2-carboxylic acid

(4S,5R,6R)-5-amino-6-(1,3-dihydroxy-2-methoxypropyl)-2,4-dihydroxyoxane-2-carboxylic acid (PubChem CID 174240920) has the molecular formula C10H19NO8 and a molecular weight of 281.26 g/mol. Its IUPAC name is (4S,5R,6R)-5-amino-6-(1,3-dihydroxy-2-methoxypropyl)-2,4-dihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(4S,5R,6R)-5-amino-6-(1,3-dihydroxy-2-methoxypropyl)-2,4-dihydroxyoxane-2-carboxylic acid
PubChem CID174240920
Molecular FormulaC10H19NO8
Molecular Weight281.26 g/mol
Exact Mass281.11
IUPAC Name(4S,5R,6R)-5-amino-6-(1,3-dihydroxy-2-methoxypropyl)-2,4-dihydroxyoxane-2-carboxylic acid
SMILESCOC(CO)C(O)[C@@H]1OC(O)(C(=O)O)C[C@H](O)[C@H]1N
InChIInChI=1S/C10H19NO8/c1-18-5(3-12)7(14)8-6(11)4(13)2-10(17,19-8)9(15)16/h4-8,12-14,17H,2-3,11H2,1H3,(H,15,16)/t4-,5?,6+,7?,8+,10?/m0/s1
InChIKeyZSSVCOJHOQAMMB-BKYDTEDZSA-N
XLogP-3.40
TPSA162.70 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500281.26
LogP ≤ 5-3.40
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (4S,5R,6R)-5-amino-6-(1,3-dihydroxy-2-methoxypropyl)-2,4-dihydroxyoxane-2-carboxylic acid?
The IUPAC name of (4S,5R,6R)-5-amino-6-(1,3-dihydroxy-2-methoxypropyl)-2,4-dihydroxyoxane-2-carboxylic acid (CID 174240920) is (4S,5R,6R)-5-amino-6-(1,3-dihydroxy-2-methoxypropyl)-2,4-dihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (4S,5R,6R)-5-amino-6-(1,3-dihydroxy-2-methoxypropyl)-2,4-dihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (4S,5R,6R)-5-amino-6-(1,3-dihydroxy-2-methoxypropyl)-2,4-dihydroxyoxane-2-carboxylic acid is COC(CO)C(O)[C@@H]1OC(O)(C(=O)O)C[C@H](O)[C@H]1N.
What is the InChIKey of (4S,5R,6R)-5-amino-6-(1,3-dihydroxy-2-methoxypropyl)-2,4-dihydroxyoxane-2-carboxylic acid?
The InChIKey is ZSSVCOJHOQAMMB-BKYDTEDZSA-N. The full InChI is InChI=1S/C10H19NO8/c1-18-5(3-12)7(14)8-6(11)4(13)2-10(17,19-8)9(15)16/h4-8,12-14,17H,2-3,11H2,1H3,(H,15,16)/t4-,5?,6+,7?,8+,10?/m0/s1.
What are the key properties of (4S,5R,6R)-5-amino-6-(1,3-dihydroxy-2-methoxypropyl)-2,4-dihydroxyoxane-2-carboxylic acid?
(4S,5R,6R)-5-amino-6-(1,3-dihydroxy-2-methoxypropyl)-2,4-dihydroxyoxane-2-carboxylic acid has a molecular weight of 281.26 g/mol, XLogP of -3.40, 5 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R,6R)-5-amino-6-(1,3-dihydroxy-2-methoxypropyl)-2,4-dihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 174240920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).