1-[(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]propane-1,2,3-triol

C9H19NO7 — CID 54277788

IUPAC1-[(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]propane-1,2,3-triol
SMILESN[C@H]1C(C(O)C(O)CO)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C9H19NO7/c10-5-8(16)7(15)4(2-12)17-9(5)6(14)3(13)1-11/h3-9,11-16H,1-2,10H2/t3?,4-,5-,6?,7-,8-,9?/m1/s1
InChIKeyROQDNPQBYQMMBI-IMVJZUHTSA-N
MW253.25 g/mol
LogP-4.49
Rot. Bonds4

About 1-[(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]propane-1,2,3-triol

1-[(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]propane-1,2,3-triol (PubChem CID 54277788) has the molecular formula C9H19NO7 and a molecular weight of 253.25 g/mol. Its IUPAC name is 1-[(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]propane-1,2,3-triol.

Molecular Properties

Compound Name1-[(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]propane-1,2,3-triol
PubChem CID54277788
Molecular FormulaC9H19NO7
Molecular Weight253.25 g/mol
Exact Mass253.12
IUPAC Name1-[(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]propane-1,2,3-triol
SMILESN[C@H]1C(C(O)C(O)CO)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C9H19NO7/c10-5-8(16)7(15)4(2-12)17-9(5)6(14)3(13)1-11/h3-9,11-16H,1-2,10H2/t3?,4-,5-,6?,7-,8-,9?/m1/s1
InChIKeyROQDNPQBYQMMBI-IMVJZUHTSA-N
XLogP-4.49
TPSA156.63 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500253.25
LogP ≤ 5-4.49
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]propane-1,2,3-triol?
The IUPAC name of 1-[(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]propane-1,2,3-triol (CID 54277788) is 1-[(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]propane-1,2,3-triol.
What is the SMILES notation for 1-[(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]propane-1,2,3-triol?
The canonical SMILES for 1-[(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]propane-1,2,3-triol is N[C@H]1C(C(O)C(O)CO)O[C@H](CO)[C@@H](O)[C@@H]1O.
What is the InChIKey of 1-[(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]propane-1,2,3-triol?
The InChIKey is ROQDNPQBYQMMBI-IMVJZUHTSA-N. The full InChI is InChI=1S/C9H19NO7/c10-5-8(16)7(15)4(2-12)17-9(5)6(14)3(13)1-11/h3-9,11-16H,1-2,10H2/t3?,4-,5-,6?,7-,8-,9?/m1/s1.
What are the key properties of 1-[(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]propane-1,2,3-triol?
1-[(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]propane-1,2,3-triol has a molecular weight of 253.25 g/mol, XLogP of -4.49, 4 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]propane-1,2,3-triol is sourced from PubChem (CID 54277788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).