6-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-methyl-6,7,10,11-tetrazatricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9-pentaen-12-one

C16H18N4O5 — CID 140515328

IUPAC6-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-methyl-6,7,10,11-tetrazatricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9-pentaen-12-one
SMILESCc1cc2cn([C@@H]3O[C@H](CO)[C@@H](O)[C@@]3(C)O)nc3cn[nH]c(=O)c1c23
InChIInChI=1S/C16H18N4O5/c1-7-3-8-5-20(15-16(2,24)13(22)10(6-21)25-15)19-9-4-17-18-14(23)11(7)12(8)9/h3-5,10,13,15,21-22,24H,6H2,1-2H3,(H,18,23)/t10-,13-,15-,16-/m1/s1
InChIKeyBHXBIKUDJMFYCD-YEHMFOAPSA-N
MW346.34 g/mol
LogP-0.42
Rot. Bonds2

About 6-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-methyl-6,7,10,11-tetrazatricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9-pentaen-12-one

6-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-methyl-6,7,10,11-tetrazatricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9-pentaen-12-one (PubChem CID 140515328) has the molecular formula C16H18N4O5 and a molecular weight of 346.34 g/mol. Its IUPAC name is 6-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-methyl-6,7,10,11-tetrazatricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9-pentaen-12-one.

Molecular Properties

Compound Name6-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-methyl-6,7,10,11-tetrazatricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9-pentaen-12-one
PubChem CID140515328
Molecular FormulaC16H18N4O5
Molecular Weight346.34 g/mol
Exact Mass346.13
IUPAC Name6-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-methyl-6,7,10,11-tetrazatricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9-pentaen-12-one
SMILESCc1cc2cn([C@@H]3O[C@H](CO)[C@@H](O)[C@@]3(C)O)nc3cn[nH]c(=O)c1c23
InChIInChI=1S/C16H18N4O5/c1-7-3-8-5-20(15-16(2,24)13(22)10(6-21)25-15)19-9-4-17-18-14(23)11(7)12(8)9/h3-5,10,13,15,21-22,24H,6H2,1-2H3,(H,18,23)/t10-,13-,15-,16-/m1/s1
InChIKeyBHXBIKUDJMFYCD-YEHMFOAPSA-N
XLogP-0.42
TPSA133.49 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.34
LogP ≤ 5-0.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 6-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-methyl-6,7,10,11-tetrazatricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9-pentaen-12-one with MolForge

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Related Compounds

6-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-3-fluoro-2,6,7,10,11-pentazatricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9-pentaen-12-one
CID 140510446
[(2R,3R,4R,5R)-3,4-dihydroxy-5-(3-iodo-12-oxo-6,7,10,11-tetrazatricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9-pentaen-6-yl)-4-methyloxolan-2-yl]methyl dihydrogen phosphate
CID 140510428
6-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-9-fluoro-6,7,10,11-tetrazatricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9-pentaen-12-one
CID 140515325
(2R,3R,4R,5R)-5-(hydroxymethyl)-2-(12-methoxy-6,7,10,11-tetrazatricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9,11-hexaen-6-yl)-3-methyloxolane-3,4-diol
CID 140515314
1-[(3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 91153756
6-[(2R,3R,4R,5R)-4-[(2,4-dichlorophenyl)methoxy]-5-[(2,4-dichlorophenyl)methoxymethyl]-3-hydroxy-3-methyloxolan-2-yl]-6,7,10,11-tetrazatricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9-pentaen-12-one
CID 131726593
[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-[3-(methylamino)-12-oxo-6,7,10,11-tetrazatricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9-pentaen-6-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 140510452
CID 68850328
CID 68850328
4-amino-1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-5-methylpyrimidin-2-one
CID 121487046
[4-hydroxy-4-methyl-3-(2-methylpropanoyloxy)-5-[3-(2-methylpropanoyloxymethoxycarbonylamino)-12-oxo-6,7,10,11-tetrazatricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9-pentaen-6-yl]oxolan-2-yl]methyl 2-methylpropanoate
CID 68850844
CID 140732651
CID 140732651
3-[(3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-6-methoxy-12-methyl-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),8,11-tetraen-10-one
CID 159798719

Frequently Asked Questions

What is the IUPAC name of 6-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-methyl-6,7,10,11-tetrazatricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9-pentaen-12-one?
The IUPAC name of 6-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-methyl-6,7,10,11-tetrazatricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9-pentaen-12-one (CID 140515328) is 6-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-methyl-6,7,10,11-tetrazatricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9-pentaen-12-one.
What is the SMILES notation for 6-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-methyl-6,7,10,11-tetrazatricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9-pentaen-12-one?
The canonical SMILES for 6-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-methyl-6,7,10,11-tetrazatricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9-pentaen-12-one is Cc1cc2cn([C@@H]3O[C@H](CO)[C@@H](O)[C@@]3(C)O)nc3cn[nH]c(=O)c1c23.
What is the InChIKey of 6-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-methyl-6,7,10,11-tetrazatricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9-pentaen-12-one?
The InChIKey is BHXBIKUDJMFYCD-YEHMFOAPSA-N. The full InChI is InChI=1S/C16H18N4O5/c1-7-3-8-5-20(15-16(2,24)13(22)10(6-21)25-15)19-9-4-17-18-14(23)11(7)12(8)9/h3-5,10,13,15,21-22,24H,6H2,1-2H3,(H,18,23)/t10-,13-,15-,16-/m1/s1.
What are the key properties of 6-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-methyl-6,7,10,11-tetrazatricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9-pentaen-12-one?
6-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-methyl-6,7,10,11-tetrazatricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9-pentaen-12-one has a molecular weight of 346.34 g/mol, XLogP of -0.42, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-methyl-6,7,10,11-tetrazatricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9-pentaen-12-one is sourced from PubChem (CID 140515328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).