(5S,7S,8S,9S,10S)-3-amino-8,9,10-trihydroxy-7-(hydroxymethyl)-6-oxa-1,3-diazaspiro[4.5]decane-2,4-dione

C8H13N3O7 — CID 118719332

IUPAC(5S,7S,8S,9S,10S)-3-amino-8,9,10-trihydroxy-7-(hydroxymethyl)-6-oxa-1,3-diazaspiro[4.5]decane-2,4-dione
SMILESNN1C(=O)N[C@@]2(O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)C1=O
InChIInChI=1S/C8H13N3O7/c9-11-6(16)8(10-7(11)17)5(15)4(14)3(13)2(1-12)18-8/h2-5,12-15H,1,9H2,(H,10,17)/t2-,3+,4-,5-,8-/m0/s1
InChIKeyKLJXQBRQPPSXPZ-AZDHXYLBSA-N
MW263.21 g/mol
LogP-4.42
Rot. Bonds1

About (5S,7S,8S,9S,10S)-3-amino-8,9,10-trihydroxy-7-(hydroxymethyl)-6-oxa-1,3-diazaspiro[4.5]decane-2,4-dione

(5S,7S,8S,9S,10S)-3-amino-8,9,10-trihydroxy-7-(hydroxymethyl)-6-oxa-1,3-diazaspiro[4.5]decane-2,4-dione (PubChem CID 118719332) has the molecular formula C8H13N3O7 and a molecular weight of 263.21 g/mol. Its IUPAC name is (5S,7S,8S,9S,10S)-3-amino-8,9,10-trihydroxy-7-(hydroxymethyl)-6-oxa-1,3-diazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name(5S,7S,8S,9S,10S)-3-amino-8,9,10-trihydroxy-7-(hydroxymethyl)-6-oxa-1,3-diazaspiro[4.5]decane-2,4-dione
PubChem CID118719332
Molecular FormulaC8H13N3O7
Molecular Weight263.21 g/mol
Exact Mass263.08
IUPAC Name(5S,7S,8S,9S,10S)-3-amino-8,9,10-trihydroxy-7-(hydroxymethyl)-6-oxa-1,3-diazaspiro[4.5]decane-2,4-dione
SMILESNN1C(=O)N[C@@]2(O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)C1=O
InChIInChI=1S/C8H13N3O7/c9-11-6(16)8(10-7(11)17)5(15)4(14)3(13)2(1-12)18-8/h2-5,12-15H,1,9H2,(H,10,17)/t2-,3+,4-,5-,8-/m0/s1
InChIKeyKLJXQBRQPPSXPZ-AZDHXYLBSA-N
XLogP-4.42
TPSA165.58 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500263.21
LogP ≤ 5-4.42
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5S,7S,8S,9S,10S)-3-amino-8,9,10-trihydroxy-7-(hydroxymethyl)-6-oxa-1,3-diazaspiro[4.5]decane-2,4-dione?
The IUPAC name of (5S,7S,8S,9S,10S)-3-amino-8,9,10-trihydroxy-7-(hydroxymethyl)-6-oxa-1,3-diazaspiro[4.5]decane-2,4-dione (CID 118719332) is (5S,7S,8S,9S,10S)-3-amino-8,9,10-trihydroxy-7-(hydroxymethyl)-6-oxa-1,3-diazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for (5S,7S,8S,9S,10S)-3-amino-8,9,10-trihydroxy-7-(hydroxymethyl)-6-oxa-1,3-diazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for (5S,7S,8S,9S,10S)-3-amino-8,9,10-trihydroxy-7-(hydroxymethyl)-6-oxa-1,3-diazaspiro[4.5]decane-2,4-dione is NN1C(=O)N[C@@]2(O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)C1=O.
What is the InChIKey of (5S,7S,8S,9S,10S)-3-amino-8,9,10-trihydroxy-7-(hydroxymethyl)-6-oxa-1,3-diazaspiro[4.5]decane-2,4-dione?
The InChIKey is KLJXQBRQPPSXPZ-AZDHXYLBSA-N. The full InChI is InChI=1S/C8H13N3O7/c9-11-6(16)8(10-7(11)17)5(15)4(14)3(13)2(1-12)18-8/h2-5,12-15H,1,9H2,(H,10,17)/t2-,3+,4-,5-,8-/m0/s1.
What are the key properties of (5S,7S,8S,9S,10S)-3-amino-8,9,10-trihydroxy-7-(hydroxymethyl)-6-oxa-1,3-diazaspiro[4.5]decane-2,4-dione?
(5S,7S,8S,9S,10S)-3-amino-8,9,10-trihydroxy-7-(hydroxymethyl)-6-oxa-1,3-diazaspiro[4.5]decane-2,4-dione has a molecular weight of 263.21 g/mol, XLogP of -4.42, 1 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7S,8S,9S,10S)-3-amino-8,9,10-trihydroxy-7-(hydroxymethyl)-6-oxa-1,3-diazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 118719332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).