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

C17H26N6O2 — CID 110126688

IUPAC1-[(4S,5S)-4-(6-aminopurin-9-yl)-5-hydroxyazepan-1-yl]-2-ethylbutan-1-one
SMILESCCC(CC)C(=O)N1CC[C@H](O)[C@@H](n2cnc3c(N)ncnc32)CC1
InChIInChI=1S/C17H26N6O2/c1-3-11(4-2)17(25)22-7-5-12(13(24)6-8-22)23-10-21-14-15(18)19-9-20-16(14)23/h9-13,24H,3-8H2,1-2H3,(H2,18,19,20)/t12-,13-/m0/s1
InChIKeyFMBVKSXTFLRKKP-STQMWFEESA-N
MW346.44 g/mol
LogP1.37
Rot. Bonds4

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

1-[(4S,5S)-4-(6-aminopurin-9-yl)-5-hydroxyazepan-1-yl]-2-ethylbutan-1-one (PubChem CID 110126688) has the molecular formula C17H26N6O2 and a molecular weight of 346.44 g/mol. Its IUPAC name is 1-[(4S,5S)-4-(6-aminopurin-9-yl)-5-hydroxyazepan-1-yl]-2-ethylbutan-1-one.

Molecular Properties

Compound Name1-[(4S,5S)-4-(6-aminopurin-9-yl)-5-hydroxyazepan-1-yl]-2-ethylbutan-1-one
PubChem CID110126688
Molecular FormulaC17H26N6O2
Molecular Weight346.44 g/mol
Exact Mass346.21
IUPAC Name1-[(4S,5S)-4-(6-aminopurin-9-yl)-5-hydroxyazepan-1-yl]-2-ethylbutan-1-one
SMILESCCC(CC)C(=O)N1CC[C@H](O)[C@@H](n2cnc3c(N)ncnc32)CC1
InChIInChI=1S/C17H26N6O2/c1-3-11(4-2)17(25)22-7-5-12(13(24)6-8-22)23-10-21-14-15(18)19-9-20-16(14)23/h9-13,24H,3-8H2,1-2H3,(H2,18,19,20)/t12-,13-/m0/s1
InChIKeyFMBVKSXTFLRKKP-STQMWFEESA-N
XLogP1.37
TPSA110.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.44
LogP ≤ 51.37
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-ethylbutan-1-one?
The IUPAC name of 1-[(4S,5S)-4-(6-aminopurin-9-yl)-5-hydroxyazepan-1-yl]-2-ethylbutan-1-one (CID 110126688) is 1-[(4S,5S)-4-(6-aminopurin-9-yl)-5-hydroxyazepan-1-yl]-2-ethylbutan-1-one.
What is the SMILES notation for 1-[(4S,5S)-4-(6-aminopurin-9-yl)-5-hydroxyazepan-1-yl]-2-ethylbutan-1-one?
The canonical SMILES for 1-[(4S,5S)-4-(6-aminopurin-9-yl)-5-hydroxyazepan-1-yl]-2-ethylbutan-1-one is CCC(CC)C(=O)N1CC[C@H](O)[C@@H](n2cnc3c(N)ncnc32)CC1.
What is the InChIKey of 1-[(4S,5S)-4-(6-aminopurin-9-yl)-5-hydroxyazepan-1-yl]-2-ethylbutan-1-one?
The InChIKey is FMBVKSXTFLRKKP-STQMWFEESA-N. The full InChI is InChI=1S/C17H26N6O2/c1-3-11(4-2)17(25)22-7-5-12(13(24)6-8-22)23-10-21-14-15(18)19-9-20-16(14)23/h9-13,24H,3-8H2,1-2H3,(H2,18,19,20)/t12-,13-/m0/s1.
What are the key properties of 1-[(4S,5S)-4-(6-aminopurin-9-yl)-5-hydroxyazepan-1-yl]-2-ethylbutan-1-one?
1-[(4S,5S)-4-(6-aminopurin-9-yl)-5-hydroxyazepan-1-yl]-2-ethylbutan-1-one has a molecular weight of 346.44 g/mol, XLogP of 1.37, 4 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-ethylbutan-1-one is sourced from PubChem (CID 110126688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).