3-[(1S,2R,3S,4R)-4-[2-chloro-6-[hydroxymethyl(2-phenylethyl)amino]purin-9-yl]-2,3-dihydroxycyclopentyl]imidazolidine-2,4-dione

C22H24ClN7O5 — CID 87614248

IUPAC3-[(1S,2R,3S,4R)-4-[2-chloro-6-[hydroxymethyl(2-phenylethyl)amino]purin-9-yl]-2,3-dihydroxycyclopentyl]imidazolidine-2,4-dione
SMILESO=C1CNC(=O)N1[C@H]1C[C@@H](n2cnc3c(N(CO)CCc4ccccc4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C22H24ClN7O5/c23-21-26-19(28(11-31)7-6-12-4-2-1-3-5-12)16-20(27-21)29(10-25-16)13-8-14(18(34)17(13)33)30-15(32)9-24-22(30)35/h1-5,10,13-14,17-18,31,33-34H,6-9,11H2,(H,24,35)/t13-,14+,17+,18-/m1/s1
InChIKeyHQFCDVNHPLIVQI-IDCJVQTKSA-N
MW501.93 g/mol
LogP0.07
Rot. Bonds7

About 3-[(1S,2R,3S,4R)-4-[2-chloro-6-[hydroxymethyl(2-phenylethyl)amino]purin-9-yl]-2,3-dihydroxycyclopentyl]imidazolidine-2,4-dione

3-[(1S,2R,3S,4R)-4-[2-chloro-6-[hydroxymethyl(2-phenylethyl)amino]purin-9-yl]-2,3-dihydroxycyclopentyl]imidazolidine-2,4-dione (PubChem CID 87614248) has the molecular formula C22H24ClN7O5 and a molecular weight of 501.93 g/mol. Its IUPAC name is 3-[(1S,2R,3S,4R)-4-[2-chloro-6-[hydroxymethyl(2-phenylethyl)amino]purin-9-yl]-2,3-dihydroxycyclopentyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name3-[(1S,2R,3S,4R)-4-[2-chloro-6-[hydroxymethyl(2-phenylethyl)amino]purin-9-yl]-2,3-dihydroxycyclopentyl]imidazolidine-2,4-dione
PubChem CID87614248
Molecular FormulaC22H24ClN7O5
Molecular Weight501.93 g/mol
Exact Mass501.15
IUPAC Name3-[(1S,2R,3S,4R)-4-[2-chloro-6-[hydroxymethyl(2-phenylethyl)amino]purin-9-yl]-2,3-dihydroxycyclopentyl]imidazolidine-2,4-dione
SMILESO=C1CNC(=O)N1[C@H]1C[C@@H](n2cnc3c(N(CO)CCc4ccccc4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C22H24ClN7O5/c23-21-26-19(28(11-31)7-6-12-4-2-1-3-5-12)16-20(27-21)29(10-25-16)13-8-14(18(34)17(13)33)30-15(32)9-24-22(30)35/h1-5,10,13-14,17-18,31,33-34H,6-9,11H2,(H,24,35)/t13-,14+,17+,18-/m1/s1
InChIKeyHQFCDVNHPLIVQI-IDCJVQTKSA-N
XLogP0.07
TPSA156.94 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.93
LogP ≤ 50.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S,2R,3S,4R)-4-[2-chloro-6-[hydroxymethyl(2-phenylethyl)amino]purin-9-yl]-2,3-dihydroxycyclopentyl]imidazolidine-2,4-dione?
The IUPAC name of 3-[(1S,2R,3S,4R)-4-[2-chloro-6-[hydroxymethyl(2-phenylethyl)amino]purin-9-yl]-2,3-dihydroxycyclopentyl]imidazolidine-2,4-dione (CID 87614248) is 3-[(1S,2R,3S,4R)-4-[2-chloro-6-[hydroxymethyl(2-phenylethyl)amino]purin-9-yl]-2,3-dihydroxycyclopentyl]imidazolidine-2,4-dione.
What is the SMILES notation for 3-[(1S,2R,3S,4R)-4-[2-chloro-6-[hydroxymethyl(2-phenylethyl)amino]purin-9-yl]-2,3-dihydroxycyclopentyl]imidazolidine-2,4-dione?
The canonical SMILES for 3-[(1S,2R,3S,4R)-4-[2-chloro-6-[hydroxymethyl(2-phenylethyl)amino]purin-9-yl]-2,3-dihydroxycyclopentyl]imidazolidine-2,4-dione is O=C1CNC(=O)N1[C@H]1C[C@@H](n2cnc3c(N(CO)CCc4ccccc4)nc(Cl)nc32)[C@H](O)[C@@H]1O.
What is the InChIKey of 3-[(1S,2R,3S,4R)-4-[2-chloro-6-[hydroxymethyl(2-phenylethyl)amino]purin-9-yl]-2,3-dihydroxycyclopentyl]imidazolidine-2,4-dione?
The InChIKey is HQFCDVNHPLIVQI-IDCJVQTKSA-N. The full InChI is InChI=1S/C22H24ClN7O5/c23-21-26-19(28(11-31)7-6-12-4-2-1-3-5-12)16-20(27-21)29(10-25-16)13-8-14(18(34)17(13)33)30-15(32)9-24-22(30)35/h1-5,10,13-14,17-18,31,33-34H,6-9,11H2,(H,24,35)/t13-,14+,17+,18-/m1/s1.
What are the key properties of 3-[(1S,2R,3S,4R)-4-[2-chloro-6-[hydroxymethyl(2-phenylethyl)amino]purin-9-yl]-2,3-dihydroxycyclopentyl]imidazolidine-2,4-dione?
3-[(1S,2R,3S,4R)-4-[2-chloro-6-[hydroxymethyl(2-phenylethyl)amino]purin-9-yl]-2,3-dihydroxycyclopentyl]imidazolidine-2,4-dione has a molecular weight of 501.93 g/mol, XLogP of 0.07, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,2R,3S,4R)-4-[2-chloro-6-[hydroxymethyl(2-phenylethyl)amino]purin-9-yl]-2,3-dihydroxycyclopentyl]imidazolidine-2,4-dione is sourced from PubChem (CID 87614248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).