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

C41H52N14O7 — CID 159967006

IUPAC6-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
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(N=C=O)cc3)c2n1.CCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(NC(=O)NCCCCC(N)C(C)=O)cc3)c2n1
InChIInChI=1S/C24H34N8O4.C17H18N6O3/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;1-2-3-8-26-16-21-14(18)13-15(22-16)23(17(25)20-13)9-11-4-6-12(7-5-11)19-10-24/h8-11,18H,3-7,12-14,25H2,1-2H3,(H,29,35)(H2,26,30,31)(H2,27,28,34);4-7H,2-3,8-9H2,1H3,(H,20,25)(H2,18,21,22)
InChIKeyOEBFAOUUOFBFCQ-UHFFFAOYSA-N
MW852.96 g/mol
LogP4.03
Rot. Bonds20

About 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

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 (PubChem CID 159967006) has the molecular formula C41H52N14O7 and a molecular weight of 852.96 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-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
PubChem CID159967006
Molecular FormulaC41H52N14O7
Molecular Weight852.96 g/mol
Exact Mass852.41
IUPAC Name6-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
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(N=C=O)cc3)c2n1.CCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(NC(=O)NCCCCC(N)C(C)=O)cc3)c2n1
InChIInChI=1S/C24H34N8O4.C17H18N6O3/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;1-2-3-8-26-16-21-14(18)13-15(22-16)23(17(25)20-13)9-11-4-6-12(7-5-11)19-10-24/h8-11,18H,3-7,12-14,25H2,1-2H3,(H,29,35)(H2,26,30,31)(H2,27,28,34);4-7H,2-3,8-9H2,1H3,(H,20,25)(H2,18,21,22)
InChIKeyOEBFAOUUOFBFCQ-UHFFFAOYSA-N
XLogP4.03
TPSA311.29 Ų
H-Bond Donors7
H-Bond Acceptors17
Rotatable Bonds20
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500852.96
LogP ≤ 54.03
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

1-[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]-3-(5-amino-6-oxoheptyl)urea
CID 158389294
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
N-[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]-2-[[2-[[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]acetyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanamide
CID 175134359
6-amino-2-butoxy-9-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one
CID 25073642
S-methyl 5-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]pyridine-2-carbothioate
CID 87330156
methyl 4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]pyridine-2-carboxylate
CID 67263303
3-[[6-[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenoxy]-2-pyridinyl]methylamino]propanenitrile
CID 154702413
6-amino-2-butoxy-9-[[6-[(2-methoxyethylamino)methyl]-3-pyridinyl]methyl]-7H-purin-8-one
CID 156596149
[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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(N=C=O)cc3)c2n1.CCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(NC(=O)NCCCCC(N)C(C)=O)cc3)c2n1.
What is the InChIKey of 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?
The InChIKey is OEBFAOUUOFBFCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N8O4.C17H18N6O3/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;1-2-3-8-26-16-21-14(18)13-15(22-16)23(17(25)20-13)9-11-4-6-12(7-5-11)19-10-24/h8-11,18H,3-7,12-14,25H2,1-2H3,(H,29,35)(H2,26,30,31)(H2,27,28,34);4-7H,2-3,8-9H2,1H3,(H,20,25)(H2,18,21,22).
What are the key properties of 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?
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 has a molecular weight of 852.96 g/mol, XLogP of 4.03, 20 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159967006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).