7-[(3R,4R,6S)-1-(4-aminobutanoyl)-4,6-dihydroxy-4-methylazepan-3-yl]-1,3-dimethylpurine-2,6-dione;hydrochloride

C18H29ClN6O5 — CID 171687681

IUPAC7-[(3R,4R,6S)-1-(4-aminobutanoyl)-4,6-dihydroxy-4-methylazepan-3-yl]-1,3-dimethylpurine-2,6-dione;hydrochloride
SMILESCl.Cn1c(=O)c2c(ncn2[C@@H]2CN(C(=O)CCCN)C[C@@H](O)C[C@@]2(C)O)n(C)c1=O
InChIInChI=1S/C18H28N6O5.ClH/c1-18(29)7-11(25)8-23(13(26)5-4-6-19)9-12(18)24-10-20-15-14(24)16(27)22(3)17(28)21(15)2;/h10-12,25,29H,4-9,19H2,1-3H3;1H/t11-,12+,18+;/m0./s1
InChIKeyQZIKZFQABLBGGO-VQFGBKLESA-N
MW444.92 g/mol
LogP-1.52
Rot. Bonds4

About 7-[(3R,4R,6S)-1-(4-aminobutanoyl)-4,6-dihydroxy-4-methylazepan-3-yl]-1,3-dimethylpurine-2,6-dione;hydrochloride

7-[(3R,4R,6S)-1-(4-aminobutanoyl)-4,6-dihydroxy-4-methylazepan-3-yl]-1,3-dimethylpurine-2,6-dione;hydrochloride (PubChem CID 171687681) has the molecular formula C18H29ClN6O5 and a molecular weight of 444.92 g/mol. Its IUPAC name is 7-[(3R,4R,6S)-1-(4-aminobutanoyl)-4,6-dihydroxy-4-methylazepan-3-yl]-1,3-dimethylpurine-2,6-dione;hydrochloride.

Molecular Properties

Compound Name7-[(3R,4R,6S)-1-(4-aminobutanoyl)-4,6-dihydroxy-4-methylazepan-3-yl]-1,3-dimethylpurine-2,6-dione;hydrochloride
PubChem CID171687681
Molecular FormulaC18H29ClN6O5
Molecular Weight444.92 g/mol
Exact Mass444.19
IUPAC Name7-[(3R,4R,6S)-1-(4-aminobutanoyl)-4,6-dihydroxy-4-methylazepan-3-yl]-1,3-dimethylpurine-2,6-dione;hydrochloride
SMILESCl.Cn1c(=O)c2c(ncn2[C@@H]2CN(C(=O)CCCN)C[C@@H](O)C[C@@]2(C)O)n(C)c1=O
InChIInChI=1S/C18H28N6O5.ClH/c1-18(29)7-11(25)8-23(13(26)5-4-6-19)9-12(18)24-10-20-15-14(24)16(27)22(3)17(28)21(15)2;/h10-12,25,29H,4-9,19H2,1-3H3;1H/t11-,12+,18+;/m0./s1
InChIKeyQZIKZFQABLBGGO-VQFGBKLESA-N
XLogP-1.52
TPSA148.61 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.92
LogP ≤ 5-1.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 7-[(3R,4R,6S)-1-(4-aminobutanoyl)-4,6-dihydroxy-4-methylazepan-3-yl]-1,3-dimethylpurine-2,6-dione;hydrochloride?
The IUPAC name of 7-[(3R,4R,6S)-1-(4-aminobutanoyl)-4,6-dihydroxy-4-methylazepan-3-yl]-1,3-dimethylpurine-2,6-dione;hydrochloride (CID 171687681) is 7-[(3R,4R,6S)-1-(4-aminobutanoyl)-4,6-dihydroxy-4-methylazepan-3-yl]-1,3-dimethylpurine-2,6-dione;hydrochloride.
What is the SMILES notation for 7-[(3R,4R,6S)-1-(4-aminobutanoyl)-4,6-dihydroxy-4-methylazepan-3-yl]-1,3-dimethylpurine-2,6-dione;hydrochloride?
The canonical SMILES for 7-[(3R,4R,6S)-1-(4-aminobutanoyl)-4,6-dihydroxy-4-methylazepan-3-yl]-1,3-dimethylpurine-2,6-dione;hydrochloride is Cl.Cn1c(=O)c2c(ncn2[C@@H]2CN(C(=O)CCCN)C[C@@H](O)C[C@@]2(C)O)n(C)c1=O.
What is the InChIKey of 7-[(3R,4R,6S)-1-(4-aminobutanoyl)-4,6-dihydroxy-4-methylazepan-3-yl]-1,3-dimethylpurine-2,6-dione;hydrochloride?
The InChIKey is QZIKZFQABLBGGO-VQFGBKLESA-N. The full InChI is InChI=1S/C18H28N6O5.ClH/c1-18(29)7-11(25)8-23(13(26)5-4-6-19)9-12(18)24-10-20-15-14(24)16(27)22(3)17(28)21(15)2;/h10-12,25,29H,4-9,19H2,1-3H3;1H/t11-,12+,18+;/m0./s1.
What are the key properties of 7-[(3R,4R,6S)-1-(4-aminobutanoyl)-4,6-dihydroxy-4-methylazepan-3-yl]-1,3-dimethylpurine-2,6-dione;hydrochloride?
7-[(3R,4R,6S)-1-(4-aminobutanoyl)-4,6-dihydroxy-4-methylazepan-3-yl]-1,3-dimethylpurine-2,6-dione;hydrochloride has a molecular weight of 444.92 g/mol, XLogP of -1.52, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3R,4R,6S)-1-(4-aminobutanoyl)-4,6-dihydroxy-4-methylazepan-3-yl]-1,3-dimethylpurine-2,6-dione;hydrochloride is sourced from PubChem (CID 171687681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).