5-[[(1S,2R,3S)-3-(6-aminopurin-9-yl)-2-hydroxycyclopentyl]-methylamino]-3,3-dimethyl-5-oxopentanoic acid

C18H26N6O4 — CID 110144782

IUPAC5-[[(1S,2R,3S)-3-(6-aminopurin-9-yl)-2-hydroxycyclopentyl]-methylamino]-3,3-dimethyl-5-oxopentanoic acid
SMILESCN(C(=O)CC(C)(C)CC(=O)O)[C@H]1CC[C@H](n2cnc3c(N)ncnc32)[C@H]1O
InChIInChI=1S/C18H26N6O4/c1-18(2,7-13(26)27)6-12(25)23(3)10-4-5-11(15(10)28)24-9-22-14-16(19)20-8-21-17(14)24/h8-11,15,28H,4-7H2,1-3H3,(H,26,27)(H2,19,20,21)/t10-,11-,15-/m0/s1
InChIKeyZFBCKZKRAZPJBM-PGUXBMHVSA-N
MW390.44 g/mol
LogP0.82
Rot. Bonds6

About 5-[[(1S,2R,3S)-3-(6-aminopurin-9-yl)-2-hydroxycyclopentyl]-methylamino]-3,3-dimethyl-5-oxopentanoic acid

5-[[(1S,2R,3S)-3-(6-aminopurin-9-yl)-2-hydroxycyclopentyl]-methylamino]-3,3-dimethyl-5-oxopentanoic acid (PubChem CID 110144782) has the molecular formula C18H26N6O4 and a molecular weight of 390.44 g/mol. Its IUPAC name is 5-[[(1S,2R,3S)-3-(6-aminopurin-9-yl)-2-hydroxycyclopentyl]-methylamino]-3,3-dimethyl-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[[(1S,2R,3S)-3-(6-aminopurin-9-yl)-2-hydroxycyclopentyl]-methylamino]-3,3-dimethyl-5-oxopentanoic acid
PubChem CID110144782
Molecular FormulaC18H26N6O4
Molecular Weight390.44 g/mol
Exact Mass390.20
IUPAC Name5-[[(1S,2R,3S)-3-(6-aminopurin-9-yl)-2-hydroxycyclopentyl]-methylamino]-3,3-dimethyl-5-oxopentanoic acid
SMILESCN(C(=O)CC(C)(C)CC(=O)O)[C@H]1CC[C@H](n2cnc3c(N)ncnc32)[C@H]1O
InChIInChI=1S/C18H26N6O4/c1-18(2,7-13(26)27)6-12(25)23(3)10-4-5-11(15(10)28)24-9-22-14-16(19)20-8-21-17(14)24/h8-11,15,28H,4-7H2,1-3H3,(H,26,27)(H2,19,20,21)/t10-,11-,15-/m0/s1
InChIKeyZFBCKZKRAZPJBM-PGUXBMHVSA-N
XLogP0.82
TPSA147.46 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 50.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[[(1S,2R,3S)-3-(6-aminopurin-9-yl)-2-hydroxycyclopentyl]-methylamino]-3,3-dimethyl-5-oxopentanoic acid?
The IUPAC name of 5-[[(1S,2R,3S)-3-(6-aminopurin-9-yl)-2-hydroxycyclopentyl]-methylamino]-3,3-dimethyl-5-oxopentanoic acid (CID 110144782) is 5-[[(1S,2R,3S)-3-(6-aminopurin-9-yl)-2-hydroxycyclopentyl]-methylamino]-3,3-dimethyl-5-oxopentanoic acid.
What is the SMILES notation for 5-[[(1S,2R,3S)-3-(6-aminopurin-9-yl)-2-hydroxycyclopentyl]-methylamino]-3,3-dimethyl-5-oxopentanoic acid?
The canonical SMILES for 5-[[(1S,2R,3S)-3-(6-aminopurin-9-yl)-2-hydroxycyclopentyl]-methylamino]-3,3-dimethyl-5-oxopentanoic acid is CN(C(=O)CC(C)(C)CC(=O)O)[C@H]1CC[C@H](n2cnc3c(N)ncnc32)[C@H]1O.
What is the InChIKey of 5-[[(1S,2R,3S)-3-(6-aminopurin-9-yl)-2-hydroxycyclopentyl]-methylamino]-3,3-dimethyl-5-oxopentanoic acid?
The InChIKey is ZFBCKZKRAZPJBM-PGUXBMHVSA-N. The full InChI is InChI=1S/C18H26N6O4/c1-18(2,7-13(26)27)6-12(25)23(3)10-4-5-11(15(10)28)24-9-22-14-16(19)20-8-21-17(14)24/h8-11,15,28H,4-7H2,1-3H3,(H,26,27)(H2,19,20,21)/t10-,11-,15-/m0/s1.
What are the key properties of 5-[[(1S,2R,3S)-3-(6-aminopurin-9-yl)-2-hydroxycyclopentyl]-methylamino]-3,3-dimethyl-5-oxopentanoic acid?
5-[[(1S,2R,3S)-3-(6-aminopurin-9-yl)-2-hydroxycyclopentyl]-methylamino]-3,3-dimethyl-5-oxopentanoic acid has a molecular weight of 390.44 g/mol, XLogP of 0.82, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1S,2R,3S)-3-(6-aminopurin-9-yl)-2-hydroxycyclopentyl]-methylamino]-3,3-dimethyl-5-oxopentanoic acid is sourced from PubChem (CID 110144782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).