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

C16H19N5O5 — CID 135451498

IUPAC3-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-12-(methylamino)-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-10-one
SMILESCNc1cc(=O)nc2c3c(n([C@@H]4O[C@H](CO)[C@@H](O)[C@@]4(C)O)cc13)N=CN2
InChIInChI=1S/C16H19N5O5/c1-16(25)12(24)9(5-22)26-15(16)21-4-7-8(17-2)3-10(23)20-13-11(7)14(21)19-6-18-13/h3-4,6,9,12,15,17,22,24-25H,5H2,1-2H3,(H,18,19,20,23)/t9-,12-,15-,16-/m1/s1
InChIKeyIQDRYMACQDAPTL-KHTZZEJVSA-N
MW361.36 g/mol
LogP-0.47
Rot. Bonds3

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

3-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-12-(methylamino)-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-10-one (PubChem CID 135451498) has the molecular formula C16H19N5O5 and a molecular weight of 361.36 g/mol. Its IUPAC name is 3-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-12-(methylamino)-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-10-one.

Molecular Properties

Compound Name3-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-12-(methylamino)-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-10-one
PubChem CID135451498
Molecular FormulaC16H19N5O5
Molecular Weight361.36 g/mol
Exact Mass361.14
IUPAC Name3-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-12-(methylamino)-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-10-one
SMILESCNc1cc(=O)nc2c3c(n([C@@H]4O[C@H](CO)[C@@H](O)[C@@]4(C)O)cc13)N=CN2
InChIInChI=1S/C16H19N5O5/c1-16(25)12(24)9(5-22)26-15(16)21-4-7-8(17-2)3-10(23)20-13-11(7)14(21)19-6-18-13/h3-4,6,9,12,15,17,22,24-25H,5H2,1-2H3,(H,18,19,20,23)/t9-,12-,15-,16-/m1/s1
InChIKeyIQDRYMACQDAPTL-KHTZZEJVSA-N
XLogP-0.47
TPSA141.23 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.36
LogP ≤ 5-0.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze 3-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-12-(methylamino)-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 3-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-12-(methylamino)-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-10-one?
The IUPAC name of 3-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-12-(methylamino)-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-10-one (CID 135451498) is 3-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-12-(methylamino)-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 3-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-12-(methylamino)-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-10-one?
The canonical SMILES for 3-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-12-(methylamino)-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-10-one is CNc1cc(=O)nc2c3c(n([C@@H]4O[C@H](CO)[C@@H](O)[C@@]4(C)O)cc13)N=CN2.
What is the InChIKey of 3-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-12-(methylamino)-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-10-one?
The InChIKey is IQDRYMACQDAPTL-KHTZZEJVSA-N. The full InChI is InChI=1S/C16H19N5O5/c1-16(25)12(24)9(5-22)26-15(16)21-4-7-8(17-2)3-10(23)20-13-11(7)14(21)19-6-18-13/h3-4,6,9,12,15,17,22,24-25H,5H2,1-2H3,(H,18,19,20,23)/t9-,12-,15-,16-/m1/s1.
What are the key properties of 3-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-12-(methylamino)-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-10-one?
3-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-12-(methylamino)-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 361.36 g/mol, XLogP of -0.47, 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]-12-(methylamino)-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 135451498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).