8-(aminomethyl)-1-[(5R)-5-(dimethylamino)hexyl]-3-methyl-7H-purine-2,6-dione

C15H26N6O2 — CID 54426005

IUPAC8-(aminomethyl)-1-[(5R)-5-(dimethylamino)hexyl]-3-methyl-7H-purine-2,6-dione
SMILESC[C@H](CCCCn1c(=O)c2[nH]c(CN)nc2n(C)c1=O)N(C)C
InChIInChI=1S/C15H26N6O2/c1-10(19(2)3)7-5-6-8-21-14(22)12-13(20(4)15(21)23)18-11(9-16)17-12/h10H,5-9,16H2,1-4H3,(H,17,18)/t10-/m1/s1
InChIKeyWECZHFOODGCRTM-SNVBAGLBSA-N
MW322.41 g/mol
LogP0.00
Rot. Bonds7

About 8-(aminomethyl)-1-[(5R)-5-(dimethylamino)hexyl]-3-methyl-7H-purine-2,6-dione

8-(aminomethyl)-1-[(5R)-5-(dimethylamino)hexyl]-3-methyl-7H-purine-2,6-dione (PubChem CID 54426005) has the molecular formula C15H26N6O2 and a molecular weight of 322.41 g/mol. Its IUPAC name is 8-(aminomethyl)-1-[(5R)-5-(dimethylamino)hexyl]-3-methyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-(aminomethyl)-1-[(5R)-5-(dimethylamino)hexyl]-3-methyl-7H-purine-2,6-dione
PubChem CID54426005
Molecular FormulaC15H26N6O2
Molecular Weight322.41 g/mol
Exact Mass322.21
IUPAC Name8-(aminomethyl)-1-[(5R)-5-(dimethylamino)hexyl]-3-methyl-7H-purine-2,6-dione
SMILESC[C@H](CCCCn1c(=O)c2[nH]c(CN)nc2n(C)c1=O)N(C)C
InChIInChI=1S/C15H26N6O2/c1-10(19(2)3)7-5-6-8-21-14(22)12-13(20(4)15(21)23)18-11(9-16)17-12/h10H,5-9,16H2,1-4H3,(H,17,18)/t10-/m1/s1
InChIKeyWECZHFOODGCRTM-SNVBAGLBSA-N
XLogP0.00
TPSA101.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 50.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[(5R)-5-(dimethylamino)hexyl]-8-ethyl-3-methyl-7H-purine-2,6-dione
CID 71083227
1-[(5R)-5-hydroxyhexyl]-3-methyl-8-(phenylmethoxymethyl)-7H-purine-2,6-dione
CID 54535348
2-[(5R)-5-(dimethylamino)hexyl]-4-methyl-7,8-dihydro-6H-purino[7,8-a]pyrrole-1,3-dione
CID 71172441
8-(bromomethyl)-1-ethyl-3-methyl-7H-purine-2,6-dione
CID 82465244
8-(ethoxymethyl)-1-(5-hydroxy-5-methylhexyl)-3-methyl-7H-purine-2,6-dione
CID 139612140
8-[2-(dimethylamino)propylamino]-1,3-dimethyl-7H-purine-2,6-dione
CID 61043557
7-benzyl-1-[(5R)-5-(dimethylamino)hexyl]-3-methyl-8-(methylaminomethyl)purine-2,6-dione
CID 59997015
3-[(5S)-5-(dimethylamino)hexyl]-1-methyl-6-propyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione
CID 58164552
2-(3-butyl-1-methyl-2,6-dioxo-7H-purin-8-yl)acetic acid
CID 82464681
1,3-dibutyl-8-(3-oxobutyl)-7H-purine-2,6-dione
CID 157241521
8-(furan-2-ylmethylamino)-1-(5-hydroxyhexyl)-3-methyl-7H-purine-2,6-dione
CID 24815894
1,3-dibutyl-8-iodo-7H-purine-2,6-dione
CID 11406633

Frequently Asked Questions

What is the IUPAC name of 8-(aminomethyl)-1-[(5R)-5-(dimethylamino)hexyl]-3-methyl-7H-purine-2,6-dione?
The IUPAC name of 8-(aminomethyl)-1-[(5R)-5-(dimethylamino)hexyl]-3-methyl-7H-purine-2,6-dione (CID 54426005) is 8-(aminomethyl)-1-[(5R)-5-(dimethylamino)hexyl]-3-methyl-7H-purine-2,6-dione.
What is the SMILES notation for 8-(aminomethyl)-1-[(5R)-5-(dimethylamino)hexyl]-3-methyl-7H-purine-2,6-dione?
The canonical SMILES for 8-(aminomethyl)-1-[(5R)-5-(dimethylamino)hexyl]-3-methyl-7H-purine-2,6-dione is C[C@H](CCCCn1c(=O)c2[nH]c(CN)nc2n(C)c1=O)N(C)C.
What is the InChIKey of 8-(aminomethyl)-1-[(5R)-5-(dimethylamino)hexyl]-3-methyl-7H-purine-2,6-dione?
The InChIKey is WECZHFOODGCRTM-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H26N6O2/c1-10(19(2)3)7-5-6-8-21-14(22)12-13(20(4)15(21)23)18-11(9-16)17-12/h10H,5-9,16H2,1-4H3,(H,17,18)/t10-/m1/s1.
What are the key properties of 8-(aminomethyl)-1-[(5R)-5-(dimethylamino)hexyl]-3-methyl-7H-purine-2,6-dione?
8-(aminomethyl)-1-[(5R)-5-(dimethylamino)hexyl]-3-methyl-7H-purine-2,6-dione has a molecular weight of 322.41 g/mol, XLogP of 0.00, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(aminomethyl)-1-[(5R)-5-(dimethylamino)hexyl]-3-methyl-7H-purine-2,6-dione is sourced from PubChem (CID 54426005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).