(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[benzyl-[2-[2-(4-chlorophenyl)ethylamino]ethyl]amino]methyl]oxolane-3,4-diol

C27H32ClN7O3 — CID 130214947

IUPAC(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[benzyl-[2-[2-(4-chlorophenyl)ethylamino]ethyl]amino]methyl]oxolane-3,4-diol
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](CN(CCNCCc2ccc(Cl)cc2)Cc2ccccc2)[C@@H](O)[C@H]1O
InChIInChI=1S/C27H32ClN7O3/c28-20-8-6-18(7-9-20)10-11-30-12-13-34(14-19-4-2-1-3-5-19)15-21-23(36)24(37)27(38-21)35-17-33-22-25(29)31-16-32-26(22)35/h1-9,16-17,21,23-24,27,30,36-37H,10-15H2,(H2,29,31,32)/t21-,23-,24-,27-/m1/s1
InChIKeySXFXNAGRQQFSJA-VBHAUSMQSA-N
MW538.05 g/mol
LogP2.02
Rot. Bonds11

About (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[benzyl-[2-[2-(4-chlorophenyl)ethylamino]ethyl]amino]methyl]oxolane-3,4-diol

(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[benzyl-[2-[2-(4-chlorophenyl)ethylamino]ethyl]amino]methyl]oxolane-3,4-diol (PubChem CID 130214947) has the molecular formula C27H32ClN7O3 and a molecular weight of 538.05 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[benzyl-[2-[2-(4-chlorophenyl)ethylamino]ethyl]amino]methyl]oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[benzyl-[2-[2-(4-chlorophenyl)ethylamino]ethyl]amino]methyl]oxolane-3,4-diol
PubChem CID130214947
Molecular FormulaC27H32ClN7O3
Molecular Weight538.05 g/mol
Exact Mass537.23
IUPAC Name(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[benzyl-[2-[2-(4-chlorophenyl)ethylamino]ethyl]amino]methyl]oxolane-3,4-diol
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](CN(CCNCCc2ccc(Cl)cc2)Cc2ccccc2)[C@@H](O)[C@H]1O
InChIInChI=1S/C27H32ClN7O3/c28-20-8-6-18(7-9-20)10-11-30-12-13-34(14-19-4-2-1-3-5-19)15-21-23(36)24(37)27(38-21)35-17-33-22-25(29)31-16-32-26(22)35/h1-9,16-17,21,23-24,27,30,36-37H,10-15H2,(H2,29,31,32)/t21-,23-,24-,27-/m1/s1
InChIKeySXFXNAGRQQFSJA-VBHAUSMQSA-N
XLogP2.02
TPSA134.58 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.05
LogP ≤ 52.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[2-[2-(4-hydroxyphenyl)ethylamino]ethyl-methylamino]methyl]oxolane-3,4-diol
CID 130214940
2-amino-4-[[(2R,3S,4R)-5-[(6-aminopurin-9-yl)methyl]-3,4-dihydroxyoxolan-2-yl]methyl-[2-[2-(4-chlorophenyl)ethylamino]ethyl]amino]butanoic acid
CID 147823032
4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-(2-phenylethyl)amino]butanoic acid
CID 164620233
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[(4-chlorophenyl)methoxymethyl]oxolane-3,4-diol
CID 70869411
(2S)-2-amino-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]butanoic acid
CID 171344156
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[2-[(4-fluorophenyl)methylamino]ethyl-methylamino]methyl]oxolane-3,4-diol
CID 130214884
3-[[(5-amino-5-oxopentyl)-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]amino]methyl]benzamide
CID 155535125
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[2-(2-methoxyethylamino)ethyl-methylamino]methyl]oxolane-3,4-diol
CID 130214929
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[2-[ethyl(pyridin-4-ylmethyl)amino]ethyl-methylamino]methyl]oxolane-3,4-diol
CID 130214890
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[methyl-[2-(pyridin-2-ylamino)ethyl]amino]methyl]oxolane-3,4-diol
CID 130214923
(2R,3S,4R,5R)-2-(aminomethyl)-5-[6-(2-phenylethylamino)purin-9-yl]oxolane-3,4-diol;hydrochloride
CID 121486836
1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-(4-chlorophenyl)urea
CID 57406777

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[benzyl-[2-[2-(4-chlorophenyl)ethylamino]ethyl]amino]methyl]oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[benzyl-[2-[2-(4-chlorophenyl)ethylamino]ethyl]amino]methyl]oxolane-3,4-diol (CID 130214947) is (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[benzyl-[2-[2-(4-chlorophenyl)ethylamino]ethyl]amino]methyl]oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[benzyl-[2-[2-(4-chlorophenyl)ethylamino]ethyl]amino]methyl]oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[benzyl-[2-[2-(4-chlorophenyl)ethylamino]ethyl]amino]methyl]oxolane-3,4-diol is Nc1ncnc2c1ncn2[C@@H]1O[C@H](CN(CCNCCc2ccc(Cl)cc2)Cc2ccccc2)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[benzyl-[2-[2-(4-chlorophenyl)ethylamino]ethyl]amino]methyl]oxolane-3,4-diol?
The InChIKey is SXFXNAGRQQFSJA-VBHAUSMQSA-N. The full InChI is InChI=1S/C27H32ClN7O3/c28-20-8-6-18(7-9-20)10-11-30-12-13-34(14-19-4-2-1-3-5-19)15-21-23(36)24(37)27(38-21)35-17-33-22-25(29)31-16-32-26(22)35/h1-9,16-17,21,23-24,27,30,36-37H,10-15H2,(H2,29,31,32)/t21-,23-,24-,27-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[benzyl-[2-[2-(4-chlorophenyl)ethylamino]ethyl]amino]methyl]oxolane-3,4-diol?
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[benzyl-[2-[2-(4-chlorophenyl)ethylamino]ethyl]amino]methyl]oxolane-3,4-diol has a molecular weight of 538.05 g/mol, XLogP of 2.02, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[benzyl-[2-[2-(4-chlorophenyl)ethylamino]ethyl]amino]methyl]oxolane-3,4-diol is sourced from PubChem (CID 130214947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).