(2R,3R,4S,5R)-2-(5-amino-7-methyl-2,6,7,9,10,11-hexazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-2-yl)-5-(hydroxymethyl)oxolane-3,4-diol

C12H15N7O4 — CID 5278284

IUPAC(2R,3R,4S,5R)-2-(5-amino-7-methyl-2,6,7,9,10,11-hexazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-2-yl)-5-(hydroxymethyl)oxolane-3,4-diol
SMILESCN1N=C(N)c2cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c3nnnc1c23
InChIInChI=1S/C12H15N7O4/c1-18-10-6-4(9(13)16-18)2-19(11(6)15-17-14-10)12-8(22)7(21)5(3-20)23-12/h2,5,7-8,12,20-22H,3H2,1H3,(H2,13,16)/t5-,7-,8-,12-/m1/s1
InChIKeyBIJBBTOMGWDEJN-JTFADIMSSA-N
MW321.30 g/mol
LogP-2.49
Rot. Bonds2

About (2R,3R,4S,5R)-2-(5-amino-7-methyl-2,6,7,9,10,11-hexazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-2-yl)-5-(hydroxymethyl)oxolane-3,4-diol

(2R,3R,4S,5R)-2-(5-amino-7-methyl-2,6,7,9,10,11-hexazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-2-yl)-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 5278284) has the molecular formula C12H15N7O4 and a molecular weight of 321.30 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-(5-amino-7-methyl-2,6,7,9,10,11-hexazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-2-yl)-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-(5-amino-7-methyl-2,6,7,9,10,11-hexazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-2-yl)-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID5278284
Molecular FormulaC12H15N7O4
Molecular Weight321.30 g/mol
Exact Mass321.12
IUPAC Name(2R,3R,4S,5R)-2-(5-amino-7-methyl-2,6,7,9,10,11-hexazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-2-yl)-5-(hydroxymethyl)oxolane-3,4-diol
SMILESCN1N=C(N)c2cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c3nnnc1c23
InChIInChI=1S/C12H15N7O4/c1-18-10-6-4(9(13)16-18)2-19(11(6)15-17-14-10)12-8(22)7(21)5(3-20)23-12/h2,5,7-8,12,20-22H,3H2,1H3,(H2,13,16)/t5-,7-,8-,12-/m1/s1
InChIKeyBIJBBTOMGWDEJN-JTFADIMSSA-N
XLogP-2.49
TPSA155.14 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.30
LogP ≤ 5-2.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze (2R,3R,4S,5R)-2-(5-amino-7-methyl-2,6,7,9,10,11-hexazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-2-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-(5-amino-7-methyl-2,6,7,9,10,11-hexazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-2-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-(5-amino-7-methyl-2,6,7,9,10,11-hexazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-2-yl)-5-(hydroxymethyl)oxolane-3,4-diol (CID 5278284) is (2R,3R,4S,5R)-2-(5-amino-7-methyl-2,6,7,9,10,11-hexazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-2-yl)-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-(5-amino-7-methyl-2,6,7,9,10,11-hexazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-2-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-(5-amino-7-methyl-2,6,7,9,10,11-hexazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-2-yl)-5-(hydroxymethyl)oxolane-3,4-diol is CN1N=C(N)c2cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c3nnnc1c23.
What is the InChIKey of (2R,3R,4S,5R)-2-(5-amino-7-methyl-2,6,7,9,10,11-hexazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-2-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is BIJBBTOMGWDEJN-JTFADIMSSA-N. The full InChI is InChI=1S/C12H15N7O4/c1-18-10-6-4(9(13)16-18)2-19(11(6)15-17-14-10)12-8(22)7(21)5(3-20)23-12/h2,5,7-8,12,20-22H,3H2,1H3,(H2,13,16)/t5-,7-,8-,12-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-(5-amino-7-methyl-2,6,7,9,10,11-hexazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-2-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
(2R,3R,4S,5R)-2-(5-amino-7-methyl-2,6,7,9,10,11-hexazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-2-yl)-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 321.30 g/mol, XLogP of -2.49, 2 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-(5-amino-7-methyl-2,6,7,9,10,11-hexazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-2-yl)-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 5278284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).