(2R,3R,4S,5R)-2-(3,12-dimethyl-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

C15H18N4O4 — CID 134229912

IUPAC(2R,3R,4S,5R)-2-(3,12-dimethyl-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
SMILESCc1ncnc2c1c1c(ccn1C)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C15H18N4O4/c1-7-10-11-8(3-4-18(11)2)19(14(10)17-6-16-7)15-13(22)12(21)9(5-20)23-15/h3-4,6,9,12-13,15,20-22H,5H2,1-2H3/t9-,12-,13-,15-/m1/s1
InChIKeyFFIKXEFPABQZHN-QGMIFYJMSA-N
MW318.33 g/mol
LogP-0.16
Rot. Bonds2

About (2R,3R,4S,5R)-2-(3,12-dimethyl-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

(2R,3R,4S,5R)-2-(3,12-dimethyl-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 (PubChem CID 134229912) has the molecular formula C15H18N4O4 and a molecular weight of 318.33 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-(3,12-dimethyl-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.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-(3,12-dimethyl-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
PubChem CID134229912
Molecular FormulaC15H18N4O4
Molecular Weight318.33 g/mol
Exact Mass318.13
IUPAC Name(2R,3R,4S,5R)-2-(3,12-dimethyl-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
SMILESCc1ncnc2c1c1c(ccn1C)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C15H18N4O4/c1-7-10-11-8(3-4-18(11)2)19(14(10)17-6-16-7)15-13(22)12(21)9(5-20)23-15/h3-4,6,9,12-13,15,20-22H,5H2,1-2H3/t9-,12-,13-,15-/m1/s1
InChIKeyFFIKXEFPABQZHN-QGMIFYJMSA-N
XLogP-0.16
TPSA105.56 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 5-0.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2R,3R,4S,5R)-2-(3,12-dimethyl-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-(3,12-dimethyl-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?
The IUPAC name of (2R,3R,4S,5R)-2-(3,12-dimethyl-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 134229912) is (2R,3R,4S,5R)-2-(3,12-dimethyl-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.
What is the SMILES notation for (2R,3R,4S,5R)-2-(3,12-dimethyl-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?
The canonical SMILES for (2R,3R,4S,5R)-2-(3,12-dimethyl-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 is Cc1ncnc2c1c1c(ccn1C)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4S,5R)-2-(3,12-dimethyl-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?
The InChIKey is FFIKXEFPABQZHN-QGMIFYJMSA-N. The full InChI is InChI=1S/C15H18N4O4/c1-7-10-11-8(3-4-18(11)2)19(14(10)17-6-16-7)15-13(22)12(21)9(5-20)23-15/h3-4,6,9,12-13,15,20-22H,5H2,1-2H3/t9-,12-,13-,15-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-(3,12-dimethyl-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?
(2R,3R,4S,5R)-2-(3,12-dimethyl-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 has a molecular weight of 318.33 g/mol, XLogP of -0.16, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-(3,12-dimethyl-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 is sourced from PubChem (CID 134229912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).