(2R,3R,4R,5R)-5-(hydroxymethyl)-3-methyl-2-(6,7,10,11,12-pentazatricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9-pentaen-6-yl)oxolane-3,4-diol

C14H17N5O4 — CID 140510422

IUPAC(2R,3R,4R,5R)-5-(hydroxymethyl)-3-methyl-2-(6,7,10,11,12-pentazatricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9-pentaen-6-yl)oxolane-3,4-diol
SMILESC[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1cc2ccc3[nH][nH]ncc(n1)c23
InChIInChI=1S/C14H17N5O4/c1-14(22)12(21)10(6-20)23-13(14)19-5-7-2-3-8-11(7)9(17-19)4-15-18-16-8/h2-5,10,12-13,16,18,20-22H,6H2,1H3/t10-,12-,13-,14-/m1/s1
InChIKeyKFVPJLKRSQJILU-FMKGYKFTSA-N
MW319.32 g/mol
LogP-0.20
Rot. Bonds2

About (2R,3R,4R,5R)-5-(hydroxymethyl)-3-methyl-2-(6,7,10,11,12-pentazatricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9-pentaen-6-yl)oxolane-3,4-diol

(2R,3R,4R,5R)-5-(hydroxymethyl)-3-methyl-2-(6,7,10,11,12-pentazatricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9-pentaen-6-yl)oxolane-3,4-diol (PubChem CID 140510422) has the molecular formula C14H17N5O4 and a molecular weight of 319.32 g/mol. Its IUPAC name is (2R,3R,4R,5R)-5-(hydroxymethyl)-3-methyl-2-(6,7,10,11,12-pentazatricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9-pentaen-6-yl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4R,5R)-5-(hydroxymethyl)-3-methyl-2-(6,7,10,11,12-pentazatricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9-pentaen-6-yl)oxolane-3,4-diol
PubChem CID140510422
Molecular FormulaC14H17N5O4
Molecular Weight319.32 g/mol
Exact Mass319.13
IUPAC Name(2R,3R,4R,5R)-5-(hydroxymethyl)-3-methyl-2-(6,7,10,11,12-pentazatricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9-pentaen-6-yl)oxolane-3,4-diol
SMILESC[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1cc2ccc3[nH][nH]ncc(n1)c23
InChIInChI=1S/C14H17N5O4/c1-14(22)12(21)10(6-20)23-13(14)19-5-7-2-3-8-11(7)9(17-19)4-15-18-16-8/h2-5,10,12-13,16,18,20-22H,6H2,1H3/t10-,12-,13-,14-/m1/s1
InChIKeyKFVPJLKRSQJILU-FMKGYKFTSA-N
XLogP-0.20
TPSA132.21 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.32
LogP ≤ 5-0.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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

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Related Compounds

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
(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
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
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
3-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),8,11-tetraene-6,10-dione
CID 135501018
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
3-[(4R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-10-one
CID 136599253
3-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-8H-pyrido[2,3-d]pyrimidine-2,7-dione
CID 11573151
(2R,3R,4R,5R)-2-(benzimidazol-1-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 10264771
CID 140732651
CID 140732651
(2R,3R,5R)-2-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 90191232
[(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

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R)-5-(hydroxymethyl)-3-methyl-2-(6,7,10,11,12-pentazatricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9-pentaen-6-yl)oxolane-3,4-diol?
The IUPAC name of (2R,3R,4R,5R)-5-(hydroxymethyl)-3-methyl-2-(6,7,10,11,12-pentazatricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9-pentaen-6-yl)oxolane-3,4-diol (CID 140510422) is (2R,3R,4R,5R)-5-(hydroxymethyl)-3-methyl-2-(6,7,10,11,12-pentazatricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9-pentaen-6-yl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4R,5R)-5-(hydroxymethyl)-3-methyl-2-(6,7,10,11,12-pentazatricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9-pentaen-6-yl)oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4R,5R)-5-(hydroxymethyl)-3-methyl-2-(6,7,10,11,12-pentazatricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9-pentaen-6-yl)oxolane-3,4-diol is C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1cc2ccc3[nH][nH]ncc(n1)c23.
What is the InChIKey of (2R,3R,4R,5R)-5-(hydroxymethyl)-3-methyl-2-(6,7,10,11,12-pentazatricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9-pentaen-6-yl)oxolane-3,4-diol?
The InChIKey is KFVPJLKRSQJILU-FMKGYKFTSA-N. The full InChI is InChI=1S/C14H17N5O4/c1-14(22)12(21)10(6-20)23-13(14)19-5-7-2-3-8-11(7)9(17-19)4-15-18-16-8/h2-5,10,12-13,16,18,20-22H,6H2,1H3/t10-,12-,13-,14-/m1/s1.
What are the key properties of (2R,3R,4R,5R)-5-(hydroxymethyl)-3-methyl-2-(6,7,10,11,12-pentazatricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9-pentaen-6-yl)oxolane-3,4-diol?
(2R,3R,4R,5R)-5-(hydroxymethyl)-3-methyl-2-(6,7,10,11,12-pentazatricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9-pentaen-6-yl)oxolane-3,4-diol has a molecular weight of 319.32 g/mol, XLogP of -0.20, 2 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5R)-5-(hydroxymethyl)-3-methyl-2-(6,7,10,11,12-pentazatricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9-pentaen-6-yl)oxolane-3,4-diol is sourced from PubChem (CID 140510422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).