1-[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]-3-(5-amino-6-oxoheptyl)urea

C24H34N8O4 — CID 158389294

IUPAC1-[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]-3-(5-amino-6-oxoheptyl)urea
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(NC(=O)NCCCCC(N)C(C)=O)cc3)c2n1
InChIInChI=1S/C24H34N8O4/c1-3-4-13-36-23-30-20(26)19-21(31-23)32(24(35)29-19)14-16-8-10-17(11-9-16)28-22(34)27-12-6-5-7-18(25)15(2)33/h8-11,18H,3-7,12-14,25H2,1-2H3,(H,29,35)(H2,26,30,31)(H2,27,28,34)
InChIKeyGWTDJYXCWDMRRT-UHFFFAOYSA-N
MW498.59 g/mol
LogP2.14
Rot. Bonds13

About 1-[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]-3-(5-amino-6-oxoheptyl)urea

1-[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]-3-(5-amino-6-oxoheptyl)urea (PubChem CID 158389294) has the molecular formula C24H34N8O4 and a molecular weight of 498.59 g/mol. Its IUPAC name is 1-[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]-3-(5-amino-6-oxoheptyl)urea.

Molecular Properties

Compound Name1-[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]-3-(5-amino-6-oxoheptyl)urea
PubChem CID158389294
Molecular FormulaC24H34N8O4
Molecular Weight498.59 g/mol
Exact Mass498.27
IUPAC Name1-[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]-3-(5-amino-6-oxoheptyl)urea
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(NC(=O)NCCCCC(N)C(C)=O)cc3)c2n1
InChIInChI=1S/C24H34N8O4/c1-3-4-13-36-23-30-20(26)19-21(31-23)32(24(35)29-19)14-16-8-10-17(11-9-16)28-22(34)27-12-6-5-7-18(25)15(2)33/h8-11,18H,3-7,12-14,25H2,1-2H3,(H,29,35)(H2,26,30,31)(H2,27,28,34)
InChIKeyGWTDJYXCWDMRRT-UHFFFAOYSA-N
XLogP2.14
TPSA183.04 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.59
LogP ≤ 52.14
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

6-amino-2-butoxy-9-[(4-isocyanatophenyl)methyl]-7H-purin-8-one;1-[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]-3-(5-amino-6-oxoheptyl)urea
CID 159967006
tert-butyl N-[6-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methylamino]hexyl]carbamate
CID 162737125
4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-N-[2-(2-aminoethoxy)ethyl]benzamide
CID 163263432
4-[[(2S)-1-[[(2S)-1-[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 172699236
6-amino-2-butoxy-9-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one
CID 25073642
methyl 4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]pyridine-2-carboxylate
CID 67263303
S-methyl 5-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]pyridine-2-carbothioate
CID 87330156
[4-[(2S)-2-amino-3-[2-[1-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl]piperidin-4-yl]ethylamino]-3-oxopropyl]phenyl] dihydrogen phosphate
CID 169002253
6-amino-9-[[4-[[bis[2-(diethylamino)ethyl]amino]methyl]phenyl]methyl]-2-butoxy-7H-purin-8-one
CID 25072723
6-amino-2-butoxy-9-[4-(methylamino)butyl]-7H-purin-8-one
CID 143113056
6-amino-2-butoxy-9-(naphthalen-2-ylmethyl)-7H-purin-8-one
CID 22928916
propan-2-yl 5-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]pyridine-2-carboxylate
CID 67263343

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]-3-(5-amino-6-oxoheptyl)urea?
The IUPAC name of 1-[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]-3-(5-amino-6-oxoheptyl)urea (CID 158389294) is 1-[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]-3-(5-amino-6-oxoheptyl)urea.
What is the SMILES notation for 1-[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]-3-(5-amino-6-oxoheptyl)urea?
The canonical SMILES for 1-[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]-3-(5-amino-6-oxoheptyl)urea is CCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(NC(=O)NCCCCC(N)C(C)=O)cc3)c2n1.
What is the InChIKey of 1-[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]-3-(5-amino-6-oxoheptyl)urea?
The InChIKey is GWTDJYXCWDMRRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N8O4/c1-3-4-13-36-23-30-20(26)19-21(31-23)32(24(35)29-19)14-16-8-10-17(11-9-16)28-22(34)27-12-6-5-7-18(25)15(2)33/h8-11,18H,3-7,12-14,25H2,1-2H3,(H,29,35)(H2,26,30,31)(H2,27,28,34).
What are the key properties of 1-[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]-3-(5-amino-6-oxoheptyl)urea?
1-[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]-3-(5-amino-6-oxoheptyl)urea has a molecular weight of 498.59 g/mol, XLogP of 2.14, 13 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]-3-(5-amino-6-oxoheptyl)urea is sourced from PubChem (CID 158389294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).