(9R,11R)-11-(1-hydroxyethyl)-9-methyl-5-sulfanylidene-10-oxa-1,2,3,6,8-pentazatricyclo[6.4.1.04,13]trideca-2,4(13)-dien-7-one

C10H13N5O3S — CID 88570344

IUPAC(9R,11R)-11-(1-hydroxyethyl)-9-methyl-5-sulfanylidene-10-oxa-1,2,3,6,8-pentazatricyclo[6.4.1.04,13]trideca-2,4(13)-dien-7-one
SMILESCC(O)[C@@H]1Cn2nnc3c(=S)[nH]c(=O)n(c32)[C@@H](C)O1
InChIInChI=1S/C10H13N5O3S/c1-4(16)6-3-14-9-7(12-13-14)8(19)11-10(17)15(9)5(2)18-6/h4-6,16H,3H2,1-2H3,(H,11,17,19)/t4?,5-,6+/m1/s1
InChIKeyMPJGOWJVNAKSJO-UVCATTPVSA-N
MW283.31 g/mol
LogP-0.05
Rot. Bonds1

About (9R,11R)-11-(1-hydroxyethyl)-9-methyl-5-sulfanylidene-10-oxa-1,2,3,6,8-pentazatricyclo[6.4.1.04,13]trideca-2,4(13)-dien-7-one

(9R,11R)-11-(1-hydroxyethyl)-9-methyl-5-sulfanylidene-10-oxa-1,2,3,6,8-pentazatricyclo[6.4.1.04,13]trideca-2,4(13)-dien-7-one (PubChem CID 88570344) has the molecular formula C10H13N5O3S and a molecular weight of 283.31 g/mol. Its IUPAC name is (9R,11R)-11-(1-hydroxyethyl)-9-methyl-5-sulfanylidene-10-oxa-1,2,3,6,8-pentazatricyclo[6.4.1.04,13]trideca-2,4(13)-dien-7-one.

Molecular Properties

Compound Name(9R,11R)-11-(1-hydroxyethyl)-9-methyl-5-sulfanylidene-10-oxa-1,2,3,6,8-pentazatricyclo[6.4.1.04,13]trideca-2,4(13)-dien-7-one
PubChem CID88570344
Molecular FormulaC10H13N5O3S
Molecular Weight283.31 g/mol
Exact Mass283.07
IUPAC Name(9R,11R)-11-(1-hydroxyethyl)-9-methyl-5-sulfanylidene-10-oxa-1,2,3,6,8-pentazatricyclo[6.4.1.04,13]trideca-2,4(13)-dien-7-one
SMILESCC(O)[C@@H]1Cn2nnc3c(=S)[nH]c(=O)n(c32)[C@@H](C)O1
InChIInChI=1S/C10H13N5O3S/c1-4(16)6-3-14-9-7(12-13-14)8(19)11-10(17)15(9)5(2)18-6/h4-6,16H,3H2,1-2H3,(H,11,17,19)/t4?,5-,6+/m1/s1
InChIKeyMPJGOWJVNAKSJO-UVCATTPVSA-N
XLogP-0.05
TPSA97.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.31
LogP ≤ 5-0.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (9R,11R)-11-(1-hydroxyethyl)-9-methyl-5-sulfanylidene-10-oxa-1,2,3,6,8-pentazatricyclo[6.4.1.04,13]trideca-2,4(13)-dien-7-one?
The IUPAC name of (9R,11R)-11-(1-hydroxyethyl)-9-methyl-5-sulfanylidene-10-oxa-1,2,3,6,8-pentazatricyclo[6.4.1.04,13]trideca-2,4(13)-dien-7-one (CID 88570344) is (9R,11R)-11-(1-hydroxyethyl)-9-methyl-5-sulfanylidene-10-oxa-1,2,3,6,8-pentazatricyclo[6.4.1.04,13]trideca-2,4(13)-dien-7-one.
What is the SMILES notation for (9R,11R)-11-(1-hydroxyethyl)-9-methyl-5-sulfanylidene-10-oxa-1,2,3,6,8-pentazatricyclo[6.4.1.04,13]trideca-2,4(13)-dien-7-one?
The canonical SMILES for (9R,11R)-11-(1-hydroxyethyl)-9-methyl-5-sulfanylidene-10-oxa-1,2,3,6,8-pentazatricyclo[6.4.1.04,13]trideca-2,4(13)-dien-7-one is CC(O)[C@@H]1Cn2nnc3c(=S)[nH]c(=O)n(c32)[C@@H](C)O1.
What is the InChIKey of (9R,11R)-11-(1-hydroxyethyl)-9-methyl-5-sulfanylidene-10-oxa-1,2,3,6,8-pentazatricyclo[6.4.1.04,13]trideca-2,4(13)-dien-7-one?
The InChIKey is MPJGOWJVNAKSJO-UVCATTPVSA-N. The full InChI is InChI=1S/C10H13N5O3S/c1-4(16)6-3-14-9-7(12-13-14)8(19)11-10(17)15(9)5(2)18-6/h4-6,16H,3H2,1-2H3,(H,11,17,19)/t4?,5-,6+/m1/s1.
What are the key properties of (9R,11R)-11-(1-hydroxyethyl)-9-methyl-5-sulfanylidene-10-oxa-1,2,3,6,8-pentazatricyclo[6.4.1.04,13]trideca-2,4(13)-dien-7-one?
(9R,11R)-11-(1-hydroxyethyl)-9-methyl-5-sulfanylidene-10-oxa-1,2,3,6,8-pentazatricyclo[6.4.1.04,13]trideca-2,4(13)-dien-7-one has a molecular weight of 283.31 g/mol, XLogP of -0.05, 1 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (9R,11R)-11-(1-hydroxyethyl)-9-methyl-5-sulfanylidene-10-oxa-1,2,3,6,8-pentazatricyclo[6.4.1.04,13]trideca-2,4(13)-dien-7-one is sourced from PubChem (CID 88570344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).