1-[(4S,5S)-4-(6-aminopurin-9-yl)-5-hydroxyazepan-1-yl]-2-cyclopentylethanone

C18H26N6O2 — CID 110126728

IUPAC1-[(4S,5S)-4-(6-aminopurin-9-yl)-5-hydroxyazepan-1-yl]-2-cyclopentylethanone
SMILESNc1ncnc2c1ncn2[C@H]1CCN(C(=O)CC2CCCC2)CC[C@@H]1O
InChIInChI=1S/C18H26N6O2/c19-17-16-18(21-10-20-17)24(11-22-16)13-5-7-23(8-6-14(13)25)15(26)9-12-3-1-2-4-12/h10-14,25H,1-9H2,(H2,19,20,21)/t13-,14-/m0/s1
InChIKeyPJOVWLHDDMYLFA-KBPBESRZSA-N
MW358.45 g/mol
LogP1.51
Rot. Bonds3

About 1-[(4S,5S)-4-(6-aminopurin-9-yl)-5-hydroxyazepan-1-yl]-2-cyclopentylethanone

1-[(4S,5S)-4-(6-aminopurin-9-yl)-5-hydroxyazepan-1-yl]-2-cyclopentylethanone (PubChem CID 110126728) has the molecular formula C18H26N6O2 and a molecular weight of 358.45 g/mol. Its IUPAC name is 1-[(4S,5S)-4-(6-aminopurin-9-yl)-5-hydroxyazepan-1-yl]-2-cyclopentylethanone.

Molecular Properties

Compound Name1-[(4S,5S)-4-(6-aminopurin-9-yl)-5-hydroxyazepan-1-yl]-2-cyclopentylethanone
PubChem CID110126728
Molecular FormulaC18H26N6O2
Molecular Weight358.45 g/mol
Exact Mass358.21
IUPAC Name1-[(4S,5S)-4-(6-aminopurin-9-yl)-5-hydroxyazepan-1-yl]-2-cyclopentylethanone
SMILESNc1ncnc2c1ncn2[C@H]1CCN(C(=O)CC2CCCC2)CC[C@@H]1O
InChIInChI=1S/C18H26N6O2/c19-17-16-18(21-10-20-17)24(11-22-16)13-5-7-23(8-6-14(13)25)15(26)9-12-3-1-2-4-12/h10-14,25H,1-9H2,(H2,19,20,21)/t13-,14-/m0/s1
InChIKeyPJOVWLHDDMYLFA-KBPBESRZSA-N
XLogP1.51
TPSA110.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.45
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(4S,5S)-4-(6-aminopurin-9-yl)-5-hydroxyazepan-1-yl]-2-cyclopentylethanone?
The IUPAC name of 1-[(4S,5S)-4-(6-aminopurin-9-yl)-5-hydroxyazepan-1-yl]-2-cyclopentylethanone (CID 110126728) is 1-[(4S,5S)-4-(6-aminopurin-9-yl)-5-hydroxyazepan-1-yl]-2-cyclopentylethanone.
What is the SMILES notation for 1-[(4S,5S)-4-(6-aminopurin-9-yl)-5-hydroxyazepan-1-yl]-2-cyclopentylethanone?
The canonical SMILES for 1-[(4S,5S)-4-(6-aminopurin-9-yl)-5-hydroxyazepan-1-yl]-2-cyclopentylethanone is Nc1ncnc2c1ncn2[C@H]1CCN(C(=O)CC2CCCC2)CC[C@@H]1O.
What is the InChIKey of 1-[(4S,5S)-4-(6-aminopurin-9-yl)-5-hydroxyazepan-1-yl]-2-cyclopentylethanone?
The InChIKey is PJOVWLHDDMYLFA-KBPBESRZSA-N. The full InChI is InChI=1S/C18H26N6O2/c19-17-16-18(21-10-20-17)24(11-22-16)13-5-7-23(8-6-14(13)25)15(26)9-12-3-1-2-4-12/h10-14,25H,1-9H2,(H2,19,20,21)/t13-,14-/m0/s1.
What are the key properties of 1-[(4S,5S)-4-(6-aminopurin-9-yl)-5-hydroxyazepan-1-yl]-2-cyclopentylethanone?
1-[(4S,5S)-4-(6-aminopurin-9-yl)-5-hydroxyazepan-1-yl]-2-cyclopentylethanone has a molecular weight of 358.45 g/mol, XLogP of 1.51, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S,5S)-4-(6-aminopurin-9-yl)-5-hydroxyazepan-1-yl]-2-cyclopentylethanone is sourced from PubChem (CID 110126728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).