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

C16H17N5O6 — CID 135451476

IUPAC3-[(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
SMILESC[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1cc2c(C(N)=O)cc(=O)nc3c2c1N=CN3
InChIInChI=1S/C16H17N5O6/c1-16(26)11(24)8(4-22)27-15(16)21-3-7-6(12(17)25)2-9(23)20-13-10(7)14(21)19-5-18-13/h2-3,5,8,11,15,22,24,26H,4H2,1H3,(H2,17,25)(H,18,19,20,23)/t8-,11-,15-,16-/m1/s1
InChIKeyUCGKOKDDMSQJOL-MLXNJIDISA-N
MW375.34 g/mol
LogP-1.42
Rot. Bonds3

About 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

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 (PubChem CID 135451476) has the molecular formula C16H17N5O6 and a molecular weight of 375.34 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[(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
PubChem CID135451476
Molecular FormulaC16H17N5O6
Molecular Weight375.34 g/mol
Exact Mass375.12
IUPAC Name3-[(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
SMILESC[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1cc2c(C(N)=O)cc(=O)nc3c2c1N=CN3
InChIInChI=1S/C16H17N5O6/c1-16(26)11(24)8(4-22)27-15(16)21-3-7-6(12(17)25)2-9(23)20-13-10(7)14(21)19-5-18-13/h2-3,5,8,11,15,22,24,26H,4H2,1H3,(H2,17,25)(H,18,19,20,23)/t8-,11-,15-,16-/m1/s1
InChIKeyUCGKOKDDMSQJOL-MLXNJIDISA-N
XLogP-1.42
TPSA172.29 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.34
LogP ≤ 5-1.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

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
[(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
[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
[(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 hexanoate
CID 157327737
[(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)-4-hydroxy-4-methyl-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate
CID 159939423
[(2R,3R,5R)-3,4-dihydroxy-4-methyl-5-[12-(2-methylpropanoyloxymethoxycarbonylamino)-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]methyl 2-methylpropanoate
CID 136505118
[[(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
[[(2R,3R,4R,5R)-5-(12-fluoro-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]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 135451486
[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-[12-(methylamino)-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 135451483
[3-[4-[2-[(2-amino-3-methylbutanoyl)amino]acetyl]oxy-3-hydroxy-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-pentaen-12-yl]carbamoyloxymethyl 2-methylpropanoate
CID 135879982
[3-[4-acetyloxy-5-(acetyloxymethyl)-3-hydroxy-3-methyloxolan-2-yl]-10-oxo-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-12-yl]carbamoyloxymethyl 2-methylpropanoate
CID 135880003
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1cc2c(C(N)=O)cc(=O)nc3c2c1N=CN3.
What is the InChIKey of 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?
The InChIKey is UCGKOKDDMSQJOL-MLXNJIDISA-N. The full InChI is InChI=1S/C16H17N5O6/c1-16(26)11(24)8(4-22)27-15(16)21-3-7-6(12(17)25)2-9(23)20-13-10(7)14(21)19-5-18-13/h2-3,5,8,11,15,22,24,26H,4H2,1H3,(H2,17,25)(H,18,19,20,23)/t8-,11-,15-,16-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 375.34 g/mol, XLogP of -1.42, 3 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 135451476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).