9-[(1R,2S,3R,4S)-4-amino-2,3-dihydroxycyclopentyl]-N-(2-aminoethyl)-6-(2,2-diphenylethylamino)purine-2-carboxamide;hydrochloride

C27H33ClN8O3 — CID 66630567

IUPAC9-[(1R,2S,3R,4S)-4-amino-2,3-dihydroxycyclopentyl]-N-(2-aminoethyl)-6-(2,2-diphenylethylamino)purine-2-carboxamide;hydrochloride
SMILESCl.NCCNC(=O)c1nc(NCC(c2ccccc2)c2ccccc2)c2ncn([C@@H]3C[C@H](N)[C@@H](O)[C@H]3O)c2n1
InChIInChI=1S/C27H32N8O3.ClH/c28-11-12-30-27(38)25-33-24(21-26(34-25)35(15-32-21)20-13-19(29)22(36)23(20)37)31-14-18(16-7-3-1-4-8-16)17-9-5-2-6-10-17;/h1-10,15,18-20,22-23,36-37H,11-14,28-29H2,(H,30,38)(H,31,33,34);1H/t19-,20+,22+,23-;/m0./s1
InChIKeyRBVZWPSQXKWFHB-XWAYGANISA-N
MW553.07 g/mol
LogP1.17
Rot. Bonds9

About 9-[(1R,2S,3R,4S)-4-amino-2,3-dihydroxycyclopentyl]-N-(2-aminoethyl)-6-(2,2-diphenylethylamino)purine-2-carboxamide;hydrochloride

9-[(1R,2S,3R,4S)-4-amino-2,3-dihydroxycyclopentyl]-N-(2-aminoethyl)-6-(2,2-diphenylethylamino)purine-2-carboxamide;hydrochloride (PubChem CID 66630567) has the molecular formula C27H33ClN8O3 and a molecular weight of 553.07 g/mol. Its IUPAC name is 9-[(1R,2S,3R,4S)-4-amino-2,3-dihydroxycyclopentyl]-N-(2-aminoethyl)-6-(2,2-diphenylethylamino)purine-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name9-[(1R,2S,3R,4S)-4-amino-2,3-dihydroxycyclopentyl]-N-(2-aminoethyl)-6-(2,2-diphenylethylamino)purine-2-carboxamide;hydrochloride
PubChem CID66630567
Molecular FormulaC27H33ClN8O3
Molecular Weight553.07 g/mol
Exact Mass552.24
IUPAC Name9-[(1R,2S,3R,4S)-4-amino-2,3-dihydroxycyclopentyl]-N-(2-aminoethyl)-6-(2,2-diphenylethylamino)purine-2-carboxamide;hydrochloride
SMILESCl.NCCNC(=O)c1nc(NCC(c2ccccc2)c2ccccc2)c2ncn([C@@H]3C[C@H](N)[C@@H](O)[C@H]3O)c2n1
InChIInChI=1S/C27H32N8O3.ClH/c28-11-12-30-27(38)25-33-24(21-26(34-25)35(15-32-21)20-13-19(29)22(36)23(20)37)31-14-18(16-7-3-1-4-8-16)17-9-5-2-6-10-17;/h1-10,15,18-20,22-23,36-37H,11-14,28-29H2,(H,30,38)(H,31,33,34);1H/t19-,20+,22+,23-;/m0./s1
InChIKeyRBVZWPSQXKWFHB-XWAYGANISA-N
XLogP1.17
TPSA177.23 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.07
LogP ≤ 51.17
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 9-[(1R,2S,3R,4S)-4-amino-2,3-dihydroxycyclopentyl]-N-(2-aminoethyl)-6-(2,2-diphenylethylamino)purine-2-carboxamide;hydrochloride?
The IUPAC name of 9-[(1R,2S,3R,4S)-4-amino-2,3-dihydroxycyclopentyl]-N-(2-aminoethyl)-6-(2,2-diphenylethylamino)purine-2-carboxamide;hydrochloride (CID 66630567) is 9-[(1R,2S,3R,4S)-4-amino-2,3-dihydroxycyclopentyl]-N-(2-aminoethyl)-6-(2,2-diphenylethylamino)purine-2-carboxamide;hydrochloride.
What is the SMILES notation for 9-[(1R,2S,3R,4S)-4-amino-2,3-dihydroxycyclopentyl]-N-(2-aminoethyl)-6-(2,2-diphenylethylamino)purine-2-carboxamide;hydrochloride?
The canonical SMILES for 9-[(1R,2S,3R,4S)-4-amino-2,3-dihydroxycyclopentyl]-N-(2-aminoethyl)-6-(2,2-diphenylethylamino)purine-2-carboxamide;hydrochloride is Cl.NCCNC(=O)c1nc(NCC(c2ccccc2)c2ccccc2)c2ncn([C@@H]3C[C@H](N)[C@@H](O)[C@H]3O)c2n1.
What is the InChIKey of 9-[(1R,2S,3R,4S)-4-amino-2,3-dihydroxycyclopentyl]-N-(2-aminoethyl)-6-(2,2-diphenylethylamino)purine-2-carboxamide;hydrochloride?
The InChIKey is RBVZWPSQXKWFHB-XWAYGANISA-N. The full InChI is InChI=1S/C27H32N8O3.ClH/c28-11-12-30-27(38)25-33-24(21-26(34-25)35(15-32-21)20-13-19(29)22(36)23(20)37)31-14-18(16-7-3-1-4-8-16)17-9-5-2-6-10-17;/h1-10,15,18-20,22-23,36-37H,11-14,28-29H2,(H,30,38)(H,31,33,34);1H/t19-,20+,22+,23-;/m0./s1.
What are the key properties of 9-[(1R,2S,3R,4S)-4-amino-2,3-dihydroxycyclopentyl]-N-(2-aminoethyl)-6-(2,2-diphenylethylamino)purine-2-carboxamide;hydrochloride?
9-[(1R,2S,3R,4S)-4-amino-2,3-dihydroxycyclopentyl]-N-(2-aminoethyl)-6-(2,2-diphenylethylamino)purine-2-carboxamide;hydrochloride has a molecular weight of 553.07 g/mol, XLogP of 1.17, 9 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(1R,2S,3R,4S)-4-amino-2,3-dihydroxycyclopentyl]-N-(2-aminoethyl)-6-(2,2-diphenylethylamino)purine-2-carboxamide;hydrochloride is sourced from PubChem (CID 66630567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).