[(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

C17H19N5O6 — CID 158510802

About [(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

[(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 (PubChem CID 158510802) has the molecular formula C17H19N5O6 and a molecular weight of 389.37 g/mol. Its IUPAC name is [(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.

Molecular Properties

• Compound Name: [(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
• PubChem CID: 158510802
• Molecular Formula: C17H19N5O6
• Molecular Weight: 389.37 g/mol
• Exact Mass: 389.13
• IUPAC Name: [(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
• SMILES: CC(=O)OC[C@H]1O[C@@H](n2cc3c(N)cc(=O)nc4c3c2N=CN4)[C@@](C)(O)[C@@H]1O
• InChI: InChI=1S/C17H19N5O6/c1-7(23)27-5-10-13(25)17(2,26)16(28-10)22-4-8-9(18)3-11(24)21-14-12(8)15(22)20-6-19-14/h3-4,6,10,13,16,25-26H,5,18H2,1-2H3,(H,19,20,21,24)/t10-,13-,16-,17+/m1/s1
• InChIKey: HLAIECXFNTWZGW-IXZQUYOESA-N
• XLogP: -0.36
• TPSA: 161.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	389.37
LogP ≤ 5	-0.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of [(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?

The IUPAC name of [(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) is [(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.

What is the SMILES notation for [(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?

The canonical SMILES for [(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 is CC(=O)OC[C@H]1O[C@@H](n2cc3c(N)cc(=O)nc4c3c2N=CN4)[C@@](C)(O)[C@@H]1O.

What is the InChIKey of [(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?

The InChIKey is HLAIECXFNTWZGW-IXZQUYOESA-N. The full InChI is InChI=1S/C17H19N5O6/c1-7(23)27-5-10-13(25)17(2,26)16(28-10)22-4-8-9(18)3-11(24)21-14-12(8)15(22)20-6-19-14/h3-4,6,10,13,16,25-26H,5,18H2,1-2H3,(H,19,20,21,24)/t10-,13-,16-,17+/m1/s1.

What are the key properties of [(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?

[(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 has a molecular weight of 389.37 g/mol, XLogP of -0.36, 3 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(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 is sourced from PubChem (CID 158510802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).