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

C21H42ClN7O3 — CID 140797382

IUPAC(2R,3R,4S,5R)-2-(6-amino-1,2,3,4,5,6,7,8-octahydropurin-9-yl)-5-[[2-[2-(2-chlorocyclohexyl)ethylamino]ethyl-methylamino]methyl]oxolane-3,4-diol
SMILESCN(CCNCCC1CCCCC1Cl)C[C@H]1O[C@@H](N2CNC3C(N)NCNC32)[C@H](O)[C@@H]1O
InChIInChI=1S/C21H42ClN7O3/c1-28(9-8-24-7-6-13-4-2-3-5-14(13)22)10-15-17(30)18(31)21(32-15)29-12-27-16-19(23)25-11-26-20(16)29/h13-21,24-27,30-31H,2-12,23H2,1H3/t13?,14?,15-,16?,17-,18-,19?,20?,21-/m1/s1
InChIKeyHYDDKOGXAKGMIH-PCOXMQEASA-N
MW476.07 g/mol
LogP-1.87
Rot. Bonds9

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

(2R,3R,4S,5R)-2-(6-amino-1,2,3,4,5,6,7,8-octahydropurin-9-yl)-5-[[2-[2-(2-chlorocyclohexyl)ethylamino]ethyl-methylamino]methyl]oxolane-3,4-diol (PubChem CID 140797382) has the molecular formula C21H42ClN7O3 and a molecular weight of 476.07 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-[[2-[2-(2-chlorocyclohexyl)ethylamino]ethyl-methylamino]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-[[2-[2-(2-chlorocyclohexyl)ethylamino]ethyl-methylamino]methyl]oxolane-3,4-diol
PubChem CID140797382
Molecular FormulaC21H42ClN7O3
Molecular Weight476.07 g/mol
Exact Mass475.30
IUPAC Name(2R,3R,4S,5R)-2-(6-amino-1,2,3,4,5,6,7,8-octahydropurin-9-yl)-5-[[2-[2-(2-chlorocyclohexyl)ethylamino]ethyl-methylamino]methyl]oxolane-3,4-diol
SMILESCN(CCNCCC1CCCCC1Cl)C[C@H]1O[C@@H](N2CNC3C(N)NCNC32)[C@H](O)[C@@H]1O
InChIInChI=1S/C21H42ClN7O3/c1-28(9-8-24-7-6-13-4-2-3-5-14(13)22)10-15-17(30)18(31)21(32-15)29-12-27-16-19(23)25-11-26-20(16)29/h13-21,24-27,30-31H,2-12,23H2,1H3/t13?,14?,15-,16?,17-,18-,19?,20?,21-/m1/s1
InChIKeyHYDDKOGXAKGMIH-PCOXMQEASA-N
XLogP-1.87
TPSA130.31 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.07
LogP ≤ 5-1.87
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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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-[[2-[2-(2-chlorocyclohexyl)ethylamino]ethyl-methylamino]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-[[2-[2-(2-chlorocyclohexyl)ethylamino]ethyl-methylamino]methyl]oxolane-3,4-diol (CID 140797382) is (2R,3R,4S,5R)-2-(6-amino-1,2,3,4,5,6,7,8-octahydropurin-9-yl)-5-[[2-[2-(2-chlorocyclohexyl)ethylamino]ethyl-methylamino]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-[[2-[2-(2-chlorocyclohexyl)ethylamino]ethyl-methylamino]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-[[2-[2-(2-chlorocyclohexyl)ethylamino]ethyl-methylamino]methyl]oxolane-3,4-diol is CN(CCNCCC1CCCCC1Cl)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-[[2-[2-(2-chlorocyclohexyl)ethylamino]ethyl-methylamino]methyl]oxolane-3,4-diol?
The InChIKey is HYDDKOGXAKGMIH-PCOXMQEASA-N. The full InChI is InChI=1S/C21H42ClN7O3/c1-28(9-8-24-7-6-13-4-2-3-5-14(13)22)10-15-17(30)18(31)21(32-15)29-12-27-16-19(23)25-11-26-20(16)29/h13-21,24-27,30-31H,2-12,23H2,1H3/t13?,14?,15-,16?,17-,18-,19?,20?,21-/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-[[2-[2-(2-chlorocyclohexyl)ethylamino]ethyl-methylamino]methyl]oxolane-3,4-diol?
(2R,3R,4S,5R)-2-(6-amino-1,2,3,4,5,6,7,8-octahydropurin-9-yl)-5-[[2-[2-(2-chlorocyclohexyl)ethylamino]ethyl-methylamino]methyl]oxolane-3,4-diol has a molecular weight of 476.07 g/mol, XLogP of -1.87, 9 rotatable bonds, 7 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-[[2-[2-(2-chlorocyclohexyl)ethylamino]ethyl-methylamino]methyl]oxolane-3,4-diol is sourced from PubChem (CID 140797382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).