N-[(2S,3R,4R,5R)-5-[6-(cyclopentylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-4-propan-2-ylbenzamide

C25H32N6O4 — CID 11092043

IUPACN-[(2S,3R,4R,5R)-5-[6-(cyclopentylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-4-propan-2-ylbenzamide
SMILESCC(C)c1ccc(C(=O)N[C@@H]2[C@@H](O)[C@H](n3cnc4c(NC5CCCC5)ncnc43)O[C@@H]2CO)cc1
InChIInChI=1S/C25H32N6O4/c1-14(2)15-7-9-16(10-8-15)24(34)30-19-18(11-32)35-25(21(19)33)31-13-28-20-22(26-12-27-23(20)31)29-17-5-3-4-6-17/h7-10,12-14,17-19,21,25,32-33H,3-6,11H2,1-2H3,(H,30,34)(H,26,27,29)/t18-,19+,21-,25-/m1/s1
InChIKeyRTFXJXUUFKHDPX-XDSPWSPCSA-N
MW480.57 g/mol
LogP2.35
Rot. Bonds7

About N-[(2S,3R,4R,5R)-5-[6-(cyclopentylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-4-propan-2-ylbenzamide

N-[(2S,3R,4R,5R)-5-[6-(cyclopentylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-4-propan-2-ylbenzamide (PubChem CID 11092043) has the molecular formula C25H32N6O4 and a molecular weight of 480.57 g/mol. Its IUPAC name is N-[(2S,3R,4R,5R)-5-[6-(cyclopentylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-4-propan-2-ylbenzamide.

Molecular Properties

Compound NameN-[(2S,3R,4R,5R)-5-[6-(cyclopentylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-4-propan-2-ylbenzamide
PubChem CID11092043
Molecular FormulaC25H32N6O4
Molecular Weight480.57 g/mol
Exact Mass480.25
IUPAC NameN-[(2S,3R,4R,5R)-5-[6-(cyclopentylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-4-propan-2-ylbenzamide
SMILESCC(C)c1ccc(C(=O)N[C@@H]2[C@@H](O)[C@H](n3cnc4c(NC5CCCC5)ncnc43)O[C@@H]2CO)cc1
InChIInChI=1S/C25H32N6O4/c1-14(2)15-7-9-16(10-8-15)24(34)30-19-18(11-32)35-25(21(19)33)31-13-28-20-22(26-12-27-23(20)31)29-17-5-3-4-6-17/h7-10,12-14,17-19,21,25,32-33H,3-6,11H2,1-2H3,(H,30,34)(H,26,27,29)/t18-,19+,21-,25-/m1/s1
InChIKeyRTFXJXUUFKHDPX-XDSPWSPCSA-N
XLogP2.35
TPSA134.42 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.57
LogP ≤ 52.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R,4R,5R)-5-[6-(cyclopentylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-4-propan-2-ylbenzamide?
The IUPAC name of N-[(2S,3R,4R,5R)-5-[6-(cyclopentylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-4-propan-2-ylbenzamide (CID 11092043) is N-[(2S,3R,4R,5R)-5-[6-(cyclopentylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-4-propan-2-ylbenzamide.
What is the SMILES notation for N-[(2S,3R,4R,5R)-5-[6-(cyclopentylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-4-propan-2-ylbenzamide?
The canonical SMILES for N-[(2S,3R,4R,5R)-5-[6-(cyclopentylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-4-propan-2-ylbenzamide is CC(C)c1ccc(C(=O)N[C@@H]2[C@@H](O)[C@H](n3cnc4c(NC5CCCC5)ncnc43)O[C@@H]2CO)cc1.
What is the InChIKey of N-[(2S,3R,4R,5R)-5-[6-(cyclopentylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-4-propan-2-ylbenzamide?
The InChIKey is RTFXJXUUFKHDPX-XDSPWSPCSA-N. The full InChI is InChI=1S/C25H32N6O4/c1-14(2)15-7-9-16(10-8-15)24(34)30-19-18(11-32)35-25(21(19)33)31-13-28-20-22(26-12-27-23(20)31)29-17-5-3-4-6-17/h7-10,12-14,17-19,21,25,32-33H,3-6,11H2,1-2H3,(H,30,34)(H,26,27,29)/t18-,19+,21-,25-/m1/s1.
What are the key properties of N-[(2S,3R,4R,5R)-5-[6-(cyclopentylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-4-propan-2-ylbenzamide?
N-[(2S,3R,4R,5R)-5-[6-(cyclopentylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-4-propan-2-ylbenzamide has a molecular weight of 480.57 g/mol, XLogP of 2.35, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R,4R,5R)-5-[6-(cyclopentylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-4-propan-2-ylbenzamide is sourced from PubChem (CID 11092043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).