N-[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-pentaen-12-yl]formamide

C16H17N5O6 — CID 135451502

IUPACN-[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-pentaen-12-yl]formamide
SMILESC[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1cc2c(NC=O)cc(=O)nc3c2c1N=CN3
InChIInChI=1S/C16H17N5O6/c1-16(26)12(25)9(4-22)27-15(16)21-3-7-8(19-6-23)2-10(24)20-13-11(7)14(21)18-5-17-13/h2-3,5-6,9,12,15,22,25-26H,4H2,1H3,(H,19,23)(H,17,18,20,24)/t9-,12-,15-,16-/m1/s1
InChIKeyCKPBDTBZKMEWOU-KHTZZEJVSA-N
MW375.34 g/mol
LogP-0.95
Rot. Bonds4

About N-[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-pentaen-12-yl]formamide

N-[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-pentaen-12-yl]formamide (PubChem CID 135451502) has the molecular formula C16H17N5O6 and a molecular weight of 375.34 g/mol. Its IUPAC name is N-[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-pentaen-12-yl]formamide.

Molecular Properties

Compound NameN-[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-pentaen-12-yl]formamide
PubChem CID135451502
Molecular FormulaC16H17N5O6
Molecular Weight375.34 g/mol
Exact Mass375.12
IUPAC NameN-[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-pentaen-12-yl]formamide
SMILESC[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1cc2c(NC=O)cc(=O)nc3c2c1N=CN3
InChIInChI=1S/C16H17N5O6/c1-16(26)12(25)9(4-22)27-15(16)21-3-7-8(19-6-23)2-10(24)20-13-11(7)14(21)18-5-17-13/h2-3,5-6,9,12,15,22,25-26H,4H2,1H3,(H,19,23)(H,17,18,20,24)/t9-,12-,15-,16-/m1/s1
InChIKeyCKPBDTBZKMEWOU-KHTZZEJVSA-N
XLogP-0.95
TPSA158.30 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.34
LogP ≤ 5-0.95
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[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-pentaen-12-yl]formamide?
The IUPAC name of N-[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-pentaen-12-yl]formamide (CID 135451502) is N-[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-pentaen-12-yl]formamide.
What is the SMILES notation for N-[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-pentaen-12-yl]formamide?
The canonical SMILES for N-[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-pentaen-12-yl]formamide is C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1cc2c(NC=O)cc(=O)nc3c2c1N=CN3.
What is the InChIKey of N-[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-pentaen-12-yl]formamide?
The InChIKey is CKPBDTBZKMEWOU-KHTZZEJVSA-N. The full InChI is InChI=1S/C16H17N5O6/c1-16(26)12(25)9(4-22)27-15(16)21-3-7-8(19-6-23)2-10(24)20-13-11(7)14(21)18-5-17-13/h2-3,5-6,9,12,15,22,25-26H,4H2,1H3,(H,19,23)(H,17,18,20,24)/t9-,12-,15-,16-/m1/s1.
What are the key properties of N-[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-pentaen-12-yl]formamide?
N-[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-pentaen-12-yl]formamide has a molecular weight of 375.34 g/mol, XLogP of -0.95, 4 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[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-pentaen-12-yl]formamide is sourced from PubChem (CID 135451502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).