3-[(3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-6-methoxy-12-methyl-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),8,11-tetraen-10-one

C17H22N4O6 — CID 159798719

IUPAC3-[(3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-6-methoxy-12-methyl-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),8,11-tetraen-10-one
SMILESCOC1Nc2nc(=O)cc(C)c3cn(C4O[C@H](CO)[C@@H](O)[C@]4(C)O)c(c23)N1
InChIInChI=1S/C17H22N4O6/c1-7-4-10(23)18-13-11-8(7)5-21(14(11)20-16(19-13)26-3)15-17(2,25)12(24)9(6-22)27-15/h4-5,9,12,15-16,20,22,24-25H,6H2,1-3H3,(H,18,19,23)/t9-,12-,15?,16?,17+/m1/s1
InChIKeyVJVXDTIWTATTIH-LJVHZVLSSA-N
MW378.39 g/mol
LogP-0.53
Rot. Bonds3

About 3-[(3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-6-methoxy-12-methyl-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),8,11-tetraen-10-one

3-[(3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-6-methoxy-12-methyl-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),8,11-tetraen-10-one (PubChem CID 159798719) has the molecular formula C17H22N4O6 and a molecular weight of 378.39 g/mol. Its IUPAC name is 3-[(3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-6-methoxy-12-methyl-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),8,11-tetraen-10-one.

Molecular Properties

Compound Name3-[(3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-6-methoxy-12-methyl-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),8,11-tetraen-10-one
PubChem CID159798719
Molecular FormulaC17H22N4O6
Molecular Weight378.39 g/mol
Exact Mass378.15
IUPAC Name3-[(3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-6-methoxy-12-methyl-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),8,11-tetraen-10-one
SMILESCOC1Nc2nc(=O)cc(C)c3cn(C4O[C@H](CO)[C@@H](O)[C@]4(C)O)c(c23)N1
InChIInChI=1S/C17H22N4O6/c1-7-4-10(23)18-13-11-8(7)5-21(14(11)20-16(19-13)26-3)15-17(2,25)12(24)9(6-22)27-15/h4-5,9,12,15-16,20,22,24-25H,6H2,1-3H3,(H,18,19,23)/t9-,12-,15?,16?,17+/m1/s1
InChIKeyVJVXDTIWTATTIH-LJVHZVLSSA-N
XLogP-0.53
TPSA138.10 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.39
LogP ≤ 5-0.53
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze 3-[(3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-6-methoxy-12-methyl-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),8,11-tetraen-10-one with MolForge

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Related Compounds

3-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),8,11-tetraene-6,10-dione
CID 135501018
4-amino-1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-5-methylpyrimidin-2-one
CID 121487046
3-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-10-oxo-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaene-12-carboxamide
CID 135451476
[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(12-methyl-10-oxo-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-3-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 135435775
1-[(3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 91153756
3-[(4R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-10-one
CID 136599253
3-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-8H-pyrido[2,3-d]pyrimidine-2,7-dione
CID 11573151
(4R,5R)-5-(hydroxymethyl)-3-methyl-2-(6-methyl-3,5,7,9,12-pentazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-3-yl)oxolane-3,4-diol
CID 70960465
CID 140732651
CID 140732651
[(2R,3R,4S,5R)-5-(12-amino-10-oxo-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-3-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methyl acetate
CID 158510802
(3R,4R,5R)-2-(6-chloro-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-3-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 143012539
[5-(12-amino-10-oxo-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-3-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methyl 2-methylpropanoate
CID 135879989

Frequently Asked Questions

What is the IUPAC name of 3-[(3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-6-methoxy-12-methyl-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),8,11-tetraen-10-one?
The IUPAC name of 3-[(3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-6-methoxy-12-methyl-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),8,11-tetraen-10-one (CID 159798719) is 3-[(3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-6-methoxy-12-methyl-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),8,11-tetraen-10-one.
What is the SMILES notation for 3-[(3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-6-methoxy-12-methyl-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),8,11-tetraen-10-one?
The canonical SMILES for 3-[(3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-6-methoxy-12-methyl-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),8,11-tetraen-10-one is COC1Nc2nc(=O)cc(C)c3cn(C4O[C@H](CO)[C@@H](O)[C@]4(C)O)c(c23)N1.
What is the InChIKey of 3-[(3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-6-methoxy-12-methyl-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),8,11-tetraen-10-one?
The InChIKey is VJVXDTIWTATTIH-LJVHZVLSSA-N. The full InChI is InChI=1S/C17H22N4O6/c1-7-4-10(23)18-13-11-8(7)5-21(14(11)20-16(19-13)26-3)15-17(2,25)12(24)9(6-22)27-15/h4-5,9,12,15-16,20,22,24-25H,6H2,1-3H3,(H,18,19,23)/t9-,12-,15?,16?,17+/m1/s1.
What are the key properties of 3-[(3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-6-methoxy-12-methyl-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),8,11-tetraen-10-one?
3-[(3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-6-methoxy-12-methyl-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),8,11-tetraen-10-one has a molecular weight of 378.39 g/mol, XLogP of -0.53, 3 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-6-methoxy-12-methyl-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),8,11-tetraen-10-one is sourced from PubChem (CID 159798719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).