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

C16H33N7O3 — CID 130227087

IUPAC(2R,3R,4S,5R)-2-(6-amino-1,2,3,4,5,6,7,8-octahydropurin-9-yl)-5-[[methyl-(1-methylpyrrolidin-3-yl)amino]methyl]oxolane-3,4-diol
SMILESCN1CCC(N(C)C[C@H]2O[C@@H](N3CNC4C(N)NCNC43)[C@H](O)[C@@H]2O)C1
InChIInChI=1S/C16H33N7O3/c1-21-4-3-9(5-21)22(2)6-10-12(24)13(25)16(26-10)23-8-20-11-14(17)18-7-19-15(11)23/h9-16,18-20,24-25H,3-8,17H2,1-2H3/t9?,10-,11?,12-,13-,14?,15?,16-/m1/s1
InChIKeyKVZXYZDODCGQEM-PKMWQTOPSA-N
MW371.49 g/mol
LogP-3.94
Rot. Bonds4

About (2R,3R,4S,5R)-2-(6-amino-1,2,3,4,5,6,7,8-octahydropurin-9-yl)-5-[[methyl-(1-methylpyrrolidin-3-yl)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-(1-methylpyrrolidin-3-yl)amino]methyl]oxolane-3,4-diol (PubChem CID 130227087) has the molecular formula C16H33N7O3 and a molecular weight of 371.49 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-(1-methylpyrrolidin-3-yl)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-(1-methylpyrrolidin-3-yl)amino]methyl]oxolane-3,4-diol
PubChem CID130227087
Molecular FormulaC16H33N7O3
Molecular Weight371.49 g/mol
Exact Mass371.26
IUPAC Name(2R,3R,4S,5R)-2-(6-amino-1,2,3,4,5,6,7,8-octahydropurin-9-yl)-5-[[methyl-(1-methylpyrrolidin-3-yl)amino]methyl]oxolane-3,4-diol
SMILESCN1CCC(N(C)C[C@H]2O[C@@H](N3CNC4C(N)NCNC43)[C@H](O)[C@@H]2O)C1
InChIInChI=1S/C16H33N7O3/c1-21-4-3-9(5-21)22(2)6-10-12(24)13(25)16(26-10)23-8-20-11-14(17)18-7-19-15(11)23/h9-16,18-20,24-25H,3-8,17H2,1-2H3/t9?,10-,11?,12-,13-,14?,15?,16-/m1/s1
InChIKeyKVZXYZDODCGQEM-PKMWQTOPSA-N
XLogP-3.94
TPSA121.52 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.49
LogP ≤ 5-3.94
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze (2R,3R,4S,5R)-2-(6-amino-1,2,3,4,5,6,7,8-octahydropurin-9-yl)-5-[[methyl-(1-methylpyrrolidin-3-yl)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-(1-methylpyrrolidin-3-yl)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-(1-methylpyrrolidin-3-yl)amino]methyl]oxolane-3,4-diol (CID 130227087) is (2R,3R,4S,5R)-2-(6-amino-1,2,3,4,5,6,7,8-octahydropurin-9-yl)-5-[[methyl-(1-methylpyrrolidin-3-yl)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-(1-methylpyrrolidin-3-yl)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-(1-methylpyrrolidin-3-yl)amino]methyl]oxolane-3,4-diol is CN1CCC(N(C)C[C@H]2O[C@@H](N3CNC4C(N)NCNC43)[C@H](O)[C@@H]2O)C1.
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-(1-methylpyrrolidin-3-yl)amino]methyl]oxolane-3,4-diol?
The InChIKey is KVZXYZDODCGQEM-PKMWQTOPSA-N. The full InChI is InChI=1S/C16H33N7O3/c1-21-4-3-9(5-21)22(2)6-10-12(24)13(25)16(26-10)23-8-20-11-14(17)18-7-19-15(11)23/h9-16,18-20,24-25H,3-8,17H2,1-2H3/t9?,10-,11?,12-,13-,14?,15?,16-/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-(1-methylpyrrolidin-3-yl)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-(1-methylpyrrolidin-3-yl)amino]methyl]oxolane-3,4-diol has a molecular weight of 371.49 g/mol, XLogP of -3.94, 4 rotatable bonds, 6 hydrogen bond donors, and 10 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-(1-methylpyrrolidin-3-yl)amino]methyl]oxolane-3,4-diol is sourced from PubChem (CID 130227087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).