12-amino-3-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-10-one

C15H17N5O5 — CID 135451510

IUPAC12-amino-3-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-10-one
SMILESCO[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cc2c(N)cc(=O)nc3c2c1N=CN3
InChIInChI=1S/C15H17N5O5/c1-24-12-11(23)8(4-21)25-15(12)20-3-6-7(16)2-9(22)19-13-10(6)14(20)18-5-17-13/h2-3,5,8,11-12,15,21,23H,4,16H2,1H3,(H,17,18,19,22)/t8-,11-,12-,15-/m1/s1
InChIKeyRJFIQUNBXWRVTA-PMXXHBEXSA-N
MW347.33 g/mol
LogP-0.67
Rot. Bonds3

About 12-amino-3-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-10-one

12-amino-3-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-10-one (PubChem CID 135451510) has the molecular formula C15H17N5O5 and a molecular weight of 347.33 g/mol. Its IUPAC name is 12-amino-3-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-10-one.

Molecular Properties

Compound Name12-amino-3-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-10-one
PubChem CID135451510
Molecular FormulaC15H17N5O5
Molecular Weight347.33 g/mol
Exact Mass347.12
IUPAC Name12-amino-3-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-10-one
SMILESCO[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cc2c(N)cc(=O)nc3c2c1N=CN3
InChIInChI=1S/C15H17N5O5/c1-24-12-11(23)8(4-21)25-15(12)20-3-6-7(16)2-9(22)19-13-10(6)14(20)18-5-17-13/h2-3,5,8,11-12,15,21,23H,4,16H2,1H3,(H,17,18,19,22)/t8-,11-,12-,15-/m1/s1
InChIKeyRJFIQUNBXWRVTA-PMXXHBEXSA-N
XLogP-0.67
TPSA144.22 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.33
LogP ≤ 5-0.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 12-amino-3-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-10-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-amino-3-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-10-one?
The IUPAC name of 12-amino-3-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-10-one (CID 135451510) is 12-amino-3-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-10-one.
What is the SMILES notation for 12-amino-3-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-10-one?
The canonical SMILES for 12-amino-3-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-10-one is CO[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cc2c(N)cc(=O)nc3c2c1N=CN3.
What is the InChIKey of 12-amino-3-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-10-one?
The InChIKey is RJFIQUNBXWRVTA-PMXXHBEXSA-N. The full InChI is InChI=1S/C15H17N5O5/c1-24-12-11(23)8(4-21)25-15(12)20-3-6-7(16)2-9(22)19-13-10(6)14(20)18-5-17-13/h2-3,5,8,11-12,15,21,23H,4,16H2,1H3,(H,17,18,19,22)/t8-,11-,12-,15-/m1/s1.
What are the key properties of 12-amino-3-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-10-one?
12-amino-3-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-10-one has a molecular weight of 347.33 g/mol, XLogP of -0.67, 3 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 12-amino-3-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-10-one is sourced from PubChem (CID 135451510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).