(2R,3R,4S,5R)-2-(6-amino-1,2,3,4,5,6,7,8-octahydropurin-9-yl)-5-[[methyl-[2-(pyridin-2-ylamino)ethyl]amino]methyl]oxolane-3,4-diol

C18H32N8O3 — CID 130227427

IUPAC(2R,3R,4S,5R)-2-(6-amino-1,2,3,4,5,6,7,8-octahydropurin-9-yl)-5-[[methyl-[2-(pyridin-2-ylamino)ethyl]amino]methyl]oxolane-3,4-diol
SMILESCN(CCNc1ccccn1)C[C@H]1O[C@@H](N2CNC3C(N)NCNC32)[C@H](O)[C@@H]1O
InChIInChI=1S/C18H32N8O3/c1-25(7-6-21-12-4-2-3-5-20-12)8-11-14(27)15(28)18(29-11)26-10-24-13-16(19)22-9-23-17(13)26/h2-5,11,13-18,22-24,27-28H,6-10,19H2,1H3,(H,20,21)/t11-,13?,14-,15-,16?,17?,18-/m1/s1
InChIKeyVEQNLYQWIKPBOF-ZEOAGGGBSA-N
MW408.51 g/mol
LogP-3.14
Rot. Bonds7

About (2R,3R,4S,5R)-2-(6-amino-1,2,3,4,5,6,7,8-octahydropurin-9-yl)-5-[[methyl-[2-(pyridin-2-ylamino)ethyl]amino]methyl]oxolane-3,4-diol

(2R,3R,4S,5R)-2-(6-amino-1,2,3,4,5,6,7,8-octahydropurin-9-yl)-5-[[methyl-[2-(pyridin-2-ylamino)ethyl]amino]methyl]oxolane-3,4-diol (PubChem CID 130227427) has the molecular formula C18H32N8O3 and a molecular weight of 408.51 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-(6-amino-1,2,3,4,5,6,7,8-octahydropurin-9-yl)-5-[[methyl-[2-(pyridin-2-ylamino)ethyl]amino]methyl]oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-(6-amino-1,2,3,4,5,6,7,8-octahydropurin-9-yl)-5-[[methyl-[2-(pyridin-2-ylamino)ethyl]amino]methyl]oxolane-3,4-diol
PubChem CID130227427
Molecular FormulaC18H32N8O3
Molecular Weight408.51 g/mol
Exact Mass408.26
IUPAC Name(2R,3R,4S,5R)-2-(6-amino-1,2,3,4,5,6,7,8-octahydropurin-9-yl)-5-[[methyl-[2-(pyridin-2-ylamino)ethyl]amino]methyl]oxolane-3,4-diol
SMILESCN(CCNc1ccccn1)C[C@H]1O[C@@H](N2CNC3C(N)NCNC32)[C@H](O)[C@@H]1O
InChIInChI=1S/C18H32N8O3/c1-25(7-6-21-12-4-2-3-5-20-12)8-11-14(27)15(28)18(29-11)26-10-24-13-16(19)22-9-23-17(13)26/h2-5,11,13-18,22-24,27-28H,6-10,19H2,1H3,(H,20,21)/t11-,13?,14-,15-,16?,17?,18-/m1/s1
InChIKeyVEQNLYQWIKPBOF-ZEOAGGGBSA-N
XLogP-3.14
TPSA143.20 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500408.51
LogP ≤ 5-3.14
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Analyze (2R,3R,4S,5R)-2-(6-amino-1,2,3,4,5,6,7,8-octahydropurin-9-yl)-5-[[methyl-[2-(pyridin-2-ylamino)ethyl]amino]methyl]oxolane-3,4-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-(6-amino-1,2,3,4,5,6,7,8-octahydropurin-9-yl)-5-[[methyl-[2-(pyridin-2-ylamino)ethyl]amino]methyl]oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-(6-amino-1,2,3,4,5,6,7,8-octahydropurin-9-yl)-5-[[methyl-[2-(pyridin-2-ylamino)ethyl]amino]methyl]oxolane-3,4-diol (CID 130227427) is (2R,3R,4S,5R)-2-(6-amino-1,2,3,4,5,6,7,8-octahydropurin-9-yl)-5-[[methyl-[2-(pyridin-2-ylamino)ethyl]amino]methyl]oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-(6-amino-1,2,3,4,5,6,7,8-octahydropurin-9-yl)-5-[[methyl-[2-(pyridin-2-ylamino)ethyl]amino]methyl]oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-(6-amino-1,2,3,4,5,6,7,8-octahydropurin-9-yl)-5-[[methyl-[2-(pyridin-2-ylamino)ethyl]amino]methyl]oxolane-3,4-diol is CN(CCNc1ccccn1)C[C@H]1O[C@@H](N2CNC3C(N)NCNC32)[C@H](O)[C@@H]1O.
What is the InChIKey of (2R,3R,4S,5R)-2-(6-amino-1,2,3,4,5,6,7,8-octahydropurin-9-yl)-5-[[methyl-[2-(pyridin-2-ylamino)ethyl]amino]methyl]oxolane-3,4-diol?
The InChIKey is VEQNLYQWIKPBOF-ZEOAGGGBSA-N. The full InChI is InChI=1S/C18H32N8O3/c1-25(7-6-21-12-4-2-3-5-20-12)8-11-14(27)15(28)18(29-11)26-10-24-13-16(19)22-9-23-17(13)26/h2-5,11,13-18,22-24,27-28H,6-10,19H2,1H3,(H,20,21)/t11-,13?,14-,15-,16?,17?,18-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-(6-amino-1,2,3,4,5,6,7,8-octahydropurin-9-yl)-5-[[methyl-[2-(pyridin-2-ylamino)ethyl]amino]methyl]oxolane-3,4-diol?
(2R,3R,4S,5R)-2-(6-amino-1,2,3,4,5,6,7,8-octahydropurin-9-yl)-5-[[methyl-[2-(pyridin-2-ylamino)ethyl]amino]methyl]oxolane-3,4-diol has a molecular weight of 408.51 g/mol, XLogP of -3.14, 7 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-(6-amino-1,2,3,4,5,6,7,8-octahydropurin-9-yl)-5-[[methyl-[2-(pyridin-2-ylamino)ethyl]amino]methyl]oxolane-3,4-diol is sourced from PubChem (CID 130227427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).