(9R,12R)-10,11-dihydroxy-15-oxa-1,2,3,8-tetrazatetracyclo[6.5.1.19,12.04,14]pentadeca-2,4(14),5-triene-7-thione

C10H10N4O3S — CID 88568306

IUPAC(9R,12R)-10,11-dihydroxy-15-oxa-1,2,3,8-tetrazatetracyclo[6.5.1.19,12.04,14]pentadeca-2,4(14),5-triene-7-thione
SMILESOC1C(O)[C@H]2Cn3nnc4ccc(=S)n(c43)[C@@H]1O2
InChIInChI=1S/C10H10N4O3S/c15-7-5-3-13-9-4(11-12-13)1-2-6(18)14(9)10(17-5)8(7)16/h1-2,5,7-8,10,15-16H,3H2/t5-,7?,8?,10-/m1/s1
InChIKeyIVYSNHAFZBQCCE-AFBKUMPFSA-N
MW266.28 g/mol
LogP-0.40
Rot. Bonds

About (9R,12R)-10,11-dihydroxy-15-oxa-1,2,3,8-tetrazatetracyclo[6.5.1.19,12.04,14]pentadeca-2,4(14),5-triene-7-thione

(9R,12R)-10,11-dihydroxy-15-oxa-1,2,3,8-tetrazatetracyclo[6.5.1.19,12.04,14]pentadeca-2,4(14),5-triene-7-thione (PubChem CID 88568306) has the molecular formula C10H10N4O3S and a molecular weight of 266.28 g/mol. Its IUPAC name is (9R,12R)-10,11-dihydroxy-15-oxa-1,2,3,8-tetrazatetracyclo[6.5.1.19,12.04,14]pentadeca-2,4(14),5-triene-7-thione.

Molecular Properties

Compound Name(9R,12R)-10,11-dihydroxy-15-oxa-1,2,3,8-tetrazatetracyclo[6.5.1.19,12.04,14]pentadeca-2,4(14),5-triene-7-thione
PubChem CID88568306
Molecular FormulaC10H10N4O3S
Molecular Weight266.28 g/mol
Exact Mass266.05
IUPAC Name(9R,12R)-10,11-dihydroxy-15-oxa-1,2,3,8-tetrazatetracyclo[6.5.1.19,12.04,14]pentadeca-2,4(14),5-triene-7-thione
SMILESOC1C(O)[C@H]2Cn3nnc4ccc(=S)n(c43)[C@@H]1O2
InChIInChI=1S/C10H10N4O3S/c15-7-5-3-13-9-4(11-12-13)1-2-6(18)14(9)10(17-5)8(7)16/h1-2,5,7-8,10,15-16H,3H2/t5-,7?,8?,10-/m1/s1
InChIKeyIVYSNHAFZBQCCE-AFBKUMPFSA-N
XLogP-0.40
TPSA85.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.28
LogP ≤ 5-0.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (9R,12R)-10,11-dihydroxy-15-oxa-1,2,3,8-tetrazatetracyclo[6.5.1.19,12.04,14]pentadeca-2,4(14),5-triene-7-thione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9R,12R)-10,11-dihydroxy-15-oxa-1,2,3,8-tetrazatetracyclo[6.5.1.19,12.04,14]pentadeca-2,4(14),5-triene-7-thione?
The IUPAC name of (9R,12R)-10,11-dihydroxy-15-oxa-1,2,3,8-tetrazatetracyclo[6.5.1.19,12.04,14]pentadeca-2,4(14),5-triene-7-thione (CID 88568306) is (9R,12R)-10,11-dihydroxy-15-oxa-1,2,3,8-tetrazatetracyclo[6.5.1.19,12.04,14]pentadeca-2,4(14),5-triene-7-thione.
What is the SMILES notation for (9R,12R)-10,11-dihydroxy-15-oxa-1,2,3,8-tetrazatetracyclo[6.5.1.19,12.04,14]pentadeca-2,4(14),5-triene-7-thione?
The canonical SMILES for (9R,12R)-10,11-dihydroxy-15-oxa-1,2,3,8-tetrazatetracyclo[6.5.1.19,12.04,14]pentadeca-2,4(14),5-triene-7-thione is OC1C(O)[C@H]2Cn3nnc4ccc(=S)n(c43)[C@@H]1O2.
What is the InChIKey of (9R,12R)-10,11-dihydroxy-15-oxa-1,2,3,8-tetrazatetracyclo[6.5.1.19,12.04,14]pentadeca-2,4(14),5-triene-7-thione?
The InChIKey is IVYSNHAFZBQCCE-AFBKUMPFSA-N. The full InChI is InChI=1S/C10H10N4O3S/c15-7-5-3-13-9-4(11-12-13)1-2-6(18)14(9)10(17-5)8(7)16/h1-2,5,7-8,10,15-16H,3H2/t5-,7?,8?,10-/m1/s1.
What are the key properties of (9R,12R)-10,11-dihydroxy-15-oxa-1,2,3,8-tetrazatetracyclo[6.5.1.19,12.04,14]pentadeca-2,4(14),5-triene-7-thione?
(9R,12R)-10,11-dihydroxy-15-oxa-1,2,3,8-tetrazatetracyclo[6.5.1.19,12.04,14]pentadeca-2,4(14),5-triene-7-thione has a molecular weight of 266.28 g/mol, XLogP of -0.40, 0 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (9R,12R)-10,11-dihydroxy-15-oxa-1,2,3,8-tetrazatetracyclo[6.5.1.19,12.04,14]pentadeca-2,4(14),5-triene-7-thione is sourced from PubChem (CID 88568306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).