(2R,3R,4S,5R)-2-[3-(dimethylamino)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]-5-(hydroxymethyl)oxolane-3,4-diol

C16H19N5O4 — CID 151066980

IUPAC(2R,3R,4S,5R)-2-[3-(dimethylamino)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESCN(C)c1ncnc2c1c1ccncc1n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C16H19N5O4/c1-20(2)14-11-8-3-4-17-5-9(8)21(15(11)19-7-18-14)16-13(24)12(23)10(6-22)25-16/h3-5,7,10,12-13,16,22-24H,6H2,1-2H3/t10-,12-,13-,16-/m1/s1
InChIKeyMHIGKWJPMLLMDS-XNIJJKJLSA-N
MW345.36 g/mol
LogP-0.34
Rot. Bonds3

About (2R,3R,4S,5R)-2-[3-(dimethylamino)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]-5-(hydroxymethyl)oxolane-3,4-diol

(2R,3R,4S,5R)-2-[3-(dimethylamino)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 151066980) has the molecular formula C16H19N5O4 and a molecular weight of 345.36 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-[3-(dimethylamino)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-[3-(dimethylamino)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID151066980
Molecular FormulaC16H19N5O4
Molecular Weight345.36 g/mol
Exact Mass345.14
IUPAC Name(2R,3R,4S,5R)-2-[3-(dimethylamino)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESCN(C)c1ncnc2c1c1ccncc1n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C16H19N5O4/c1-20(2)14-11-8-3-4-17-5-9(8)21(15(11)19-7-18-14)16-13(24)12(23)10(6-22)25-16/h3-5,7,10,12-13,16,22-24H,6H2,1-2H3/t10-,12-,13-,16-/m1/s1
InChIKeyMHIGKWJPMLLMDS-XNIJJKJLSA-N
XLogP-0.34
TPSA116.76 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 5-0.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (2R,3R,4S,5R)-2-[3-(dimethylamino)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]-5-(hydroxymethyl)oxolane-3,4-diol with MolForge

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Related Compounds

(2R,3S,5R)-2-[6-(dimethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 90084187
(2R,3R,4S,5S)-4-amino-2-[4-(dimethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolan-3-ol
CID 10891691
(3R,4S,5R)-2-(4,6-dimethylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 118636138
(3R,4S,5R)-2-[12-(furan-2-yl)-3-methyl-3,7,9,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 139484509
(2R,3R,4S,5R)-2-[8-(dimethylamino)-6-phenylpurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 10937570
(2R,3R,4S,5S)-4-(dimethylamino)-2-[6-(dimethylamino)purin-9-yl]-5-(hydroxymethyl)oxolan-3-ol
CID 102504508
(3R,4S,5R)-2-[12-(furan-3-yl)-3-methyl-3,7,9,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 139484511
(3R,4S,5R)-2-(6,8-dimethylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 59070010
(2S,3S,4R,5R)-2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 93481352
2-[6-[2-hydroxyethyl(methyl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 71342091
(2R,3S,4S,5R)-5-[6-(dimethylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 144683634
(2R,3R,4S,5R)-2-(8-fluoropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 102318068

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-[3-(dimethylamino)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-[3-(dimethylamino)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 151066980) is (2R,3R,4S,5R)-2-[3-(dimethylamino)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-[3-(dimethylamino)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-[3-(dimethylamino)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]-5-(hydroxymethyl)oxolane-3,4-diol is CN(C)c1ncnc2c1c1ccncc1n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4S,5R)-2-[3-(dimethylamino)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is MHIGKWJPMLLMDS-XNIJJKJLSA-N. The full InChI is InChI=1S/C16H19N5O4/c1-20(2)14-11-8-3-4-17-5-9(8)21(15(11)19-7-18-14)16-13(24)12(23)10(6-22)25-16/h3-5,7,10,12-13,16,22-24H,6H2,1-2H3/t10-,12-,13-,16-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-[3-(dimethylamino)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
(2R,3R,4S,5R)-2-[3-(dimethylamino)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 345.36 g/mol, XLogP of -0.34, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-[3-(dimethylamino)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 151066980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).