[(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

C21H27N5O6 — CID 157327737

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 hexanoate

[(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 (PubChem CID 157327737) has the molecular formula C21H27N5O6 and a molecular weight of 445.48 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 hexanoate.

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 hexanoate
• PubChem CID: 157327737
• Molecular Formula: C21H27N5O6
• Molecular Weight: 445.48 g/mol
• Exact Mass: 445.20
• 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 hexanoate
• SMILES: CCCCCC(=O)OC[C@H]1O[C@@H](n2cc3c(N)cc(=O)nc4c3c2N=CN4)[C@@](C)(O)[C@@H]1O
• InChI: InChI=1S/C21H27N5O6/c1-3-4-5-6-15(28)31-9-13-17(29)21(2,30)20(32-13)26-8-11-12(22)7-14(27)25-18-16(11)19(26)24-10-23-18/h7-8,10,13,17,20,29-30H,3-6,9,22H2,1-2H3,(H,23,24,25,27)/t13-,17-,20-,21+/m1/s1
• InChIKey: BEXSIEMIWXWUCN-PUZMVAROSA-N
• XLogP: 1.20
• TPSA: 161.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.48
LogP ≤ 5	1.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

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 hexanoate?

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 hexanoate (CID 157327737) 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 hexanoate.

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 hexanoate?

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 hexanoate is CCCCCC(=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 hexanoate?

The InChIKey is BEXSIEMIWXWUCN-PUZMVAROSA-N. The full InChI is InChI=1S/C21H27N5O6/c1-3-4-5-6-15(28)31-9-13-17(29)21(2,30)20(32-13)26-8-11-12(22)7-14(27)25-18-16(11)19(26)24-10-23-18/h7-8,10,13,17,20,29-30H,3-6,9,22H2,1-2H3,(H,23,24,25,27)/t13-,17-,20-,21+/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 hexanoate?

[(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 has a molecular weight of 445.48 g/mol, XLogP of 1.20, 7 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 hexanoate is sourced from PubChem (CID 157327737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).