2-hydroxyethyl-[(2R)-2-[(1,3,7-trimethyl-2,6-dioxopurin-8-yl)amino]butyl]azanium

C14H25N6O3+ — CID 7196019

IUPAC2-hydroxyethyl-[(2R)-2-[(1,3,7-trimethyl-2,6-dioxopurin-8-yl)amino]butyl]azanium
SMILESCC[C@H](C[NH2+]CCO)Nc1nc2c(c(=O)n(C)c(=O)n2C)n1C
InChIInChI=1S/C14H24N6O3/c1-5-9(8-15-6-7-21)16-13-17-11-10(18(13)2)12(22)20(4)14(23)19(11)3/h9,15,21H,5-8H2,1-4H3,(H,16,17)/p+1/t9-/m1/s1
InChIKeyPFCKVALBOLBBTQ-SECBINFHSA-O
MW325.39 g/mol
LogP-2.28
Rot. Bonds7

About 2-hydroxyethyl-[(2R)-2-[(1,3,7-trimethyl-2,6-dioxopurin-8-yl)amino]butyl]azanium

2-hydroxyethyl-[(2R)-2-[(1,3,7-trimethyl-2,6-dioxopurin-8-yl)amino]butyl]azanium (PubChem CID 7196019) has the molecular formula C14H25N6O3+ and a molecular weight of 325.39 g/mol. Its IUPAC name is 2-hydroxyethyl-[(2R)-2-[(1,3,7-trimethyl-2,6-dioxopurin-8-yl)amino]butyl]azanium.

Molecular Properties

Compound Name2-hydroxyethyl-[(2R)-2-[(1,3,7-trimethyl-2,6-dioxopurin-8-yl)amino]butyl]azanium
PubChem CID7196019
Molecular FormulaC14H25N6O3+
Molecular Weight325.39 g/mol
Exact Mass325.20
IUPAC Name2-hydroxyethyl-[(2R)-2-[(1,3,7-trimethyl-2,6-dioxopurin-8-yl)amino]butyl]azanium
SMILESCC[C@H](C[NH2+]CCO)Nc1nc2c(c(=O)n(C)c(=O)n2C)n1C
InChIInChI=1S/C14H24N6O3/c1-5-9(8-15-6-7-21)16-13-17-11-10(18(13)2)12(22)20(4)14(23)19(11)3/h9,15,21H,5-8H2,1-4H3,(H,16,17)/p+1/t9-/m1/s1
InChIKeyPFCKVALBOLBBTQ-SECBINFHSA-O
XLogP-2.28
TPSA110.69 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 5-2.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

8-(1,4-dihydroxybutan-2-ylamino)-1,3,7-trimethylpurine-2,6-dione
CID 3702277
8-[[(2S)-butan-2-yl]amino]-1,3,7-trimethylpurine-2,6-dione
CID 40535568
8-(butan-2-ylamino)-7-ethyl-1,3-dimethylpurine-2,6-dione
CID 16805287
7-[(2,6-dichlorophenyl)methyl]-8-(1-hydroxybutan-2-ylamino)-1,3-dimethylpurine-2,6-dione
CID 3544740
2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-pentan-3-ylacetamide
CID 8017982
1,3,7-trimethyl-8-propanoylpurine-2,6-dione
CID 15928599
7-[(2S)-2,3-dihydroxypropyl]-1,3-dimethyl-8-(propylamino)purine-2,6-dione
CID 42476761
7-(2,3-dihydroxypropyl)-8-hydrazinyl-1,3-dimethylpurine-2,6-dione
CID 3144866
7-[(2S)-2-chloropropyl]-8-(2-hydroxyethylamino)-1,3-dimethylpurine-2,6-dione
CID 7164723
8-[2-(diethylamino)ethylamino]-1,3,7-trimethylpurine-2,6-dione
CID 702626
[2-hydroxy-3-[8-(2-hydroxyethylamino)-1,3-dimethyl-2,6-dioxopurin-7-yl]propyl]-(2-phenylethyl)azanium chloride
CID 110175186
2-[(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)amino]butyl acetate
CID 2729715

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl-[(2R)-2-[(1,3,7-trimethyl-2,6-dioxopurin-8-yl)amino]butyl]azanium?
The IUPAC name of 2-hydroxyethyl-[(2R)-2-[(1,3,7-trimethyl-2,6-dioxopurin-8-yl)amino]butyl]azanium (CID 7196019) is 2-hydroxyethyl-[(2R)-2-[(1,3,7-trimethyl-2,6-dioxopurin-8-yl)amino]butyl]azanium.
What is the SMILES notation for 2-hydroxyethyl-[(2R)-2-[(1,3,7-trimethyl-2,6-dioxopurin-8-yl)amino]butyl]azanium?
The canonical SMILES for 2-hydroxyethyl-[(2R)-2-[(1,3,7-trimethyl-2,6-dioxopurin-8-yl)amino]butyl]azanium is CC[C@H](C[NH2+]CCO)Nc1nc2c(c(=O)n(C)c(=O)n2C)n1C.
What is the InChIKey of 2-hydroxyethyl-[(2R)-2-[(1,3,7-trimethyl-2,6-dioxopurin-8-yl)amino]butyl]azanium?
The InChIKey is PFCKVALBOLBBTQ-SECBINFHSA-O. The full InChI is InChI=1S/C14H24N6O3/c1-5-9(8-15-6-7-21)16-13-17-11-10(18(13)2)12(22)20(4)14(23)19(11)3/h9,15,21H,5-8H2,1-4H3,(H,16,17)/p+1/t9-/m1/s1.
What are the key properties of 2-hydroxyethyl-[(2R)-2-[(1,3,7-trimethyl-2,6-dioxopurin-8-yl)amino]butyl]azanium?
2-hydroxyethyl-[(2R)-2-[(1,3,7-trimethyl-2,6-dioxopurin-8-yl)amino]butyl]azanium has a molecular weight of 325.39 g/mol, XLogP of -2.28, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl-[(2R)-2-[(1,3,7-trimethyl-2,6-dioxopurin-8-yl)amino]butyl]azanium is sourced from PubChem (CID 7196019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).