6-amino-2-butoxy-9-[[4-(chloromethyl)phenyl]methyl]-7H-purin-8-one;[4-[(6-amino-2-butoxy-8-methoxypurin-9-yl)methyl]phenyl]methanol;6-amino-2-butoxy-9-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-7H-purin-8-one

C56H71ClN16O8 — CID 160995300

IUPAC6-amino-2-butoxy-9-[[4-(chloromethyl)phenyl]methyl]-7H-purin-8-one;[4-[(6-amino-2-butoxy-8-methoxypurin-9-yl)methyl]phenyl]methanol;6-amino-2-butoxy-9-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-7H-purin-8-one
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(CCl)cc3)c2n1.CCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(CN4CCOCC4)cc3)c2n1.CCCCOc1nc(N)c2nc(OC)n(Cc3ccc(CO)cc3)c2n1
InChIInChI=1S/C21H28N6O3.C18H23N5O3.C17H20ClN5O2/c1-2-3-10-30-20-24-18(22)17-19(25-20)27(21(28)23-17)14-16-6-4-15(5-7-16)13-26-8-11-29-12-9-26;1-3-4-9-26-17-21-15(19)14-16(22-17)23(18(20-14)25-2)10-12-5-7-13(11-24)8-6-12;1-2-3-8-25-16-21-14(19)13-15(22-16)23(17(24)20-13)10-12-6-4-11(9-18)5-7-12/h4-7H,2-3,8-14H2,1H3,(H,23,28)(H2,22,24,25);5-8,24H,3-4,9-11H2,1-2H3,(H2,19,21,22);4-7H,2-3,8-10H2,1H3,(H,20,24)(H2,19,21,22)
InChIKeyTVDYNZVTUWWLDC-UHFFFAOYSA-N
MW1131.74 g/mol
LogP6.57
Rot. Bonds23

About 6-amino-2-butoxy-9-[[4-(chloromethyl)phenyl]methyl]-7H-purin-8-one;[4-[(6-amino-2-butoxy-8-methoxypurin-9-yl)methyl]phenyl]methanol;6-amino-2-butoxy-9-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-7H-purin-8-one

6-amino-2-butoxy-9-[[4-(chloromethyl)phenyl]methyl]-7H-purin-8-one;[4-[(6-amino-2-butoxy-8-methoxypurin-9-yl)methyl]phenyl]methanol;6-amino-2-butoxy-9-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-7H-purin-8-one (PubChem CID 160995300) has the molecular formula C56H71ClN16O8 and a molecular weight of 1131.74 g/mol. Its IUPAC name is 6-amino-2-butoxy-9-[[4-(chloromethyl)phenyl]methyl]-7H-purin-8-one;[4-[(6-amino-2-butoxy-8-methoxypurin-9-yl)methyl]phenyl]methanol;6-amino-2-butoxy-9-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-7H-purin-8-one.

Molecular Properties

Compound Name6-amino-2-butoxy-9-[[4-(chloromethyl)phenyl]methyl]-7H-purin-8-one;[4-[(6-amino-2-butoxy-8-methoxypurin-9-yl)methyl]phenyl]methanol;6-amino-2-butoxy-9-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-7H-purin-8-one
PubChem CID160995300
Molecular FormulaC56H71ClN16O8
Molecular Weight1131.74 g/mol
Exact Mass1130.53
IUPAC Name6-amino-2-butoxy-9-[[4-(chloromethyl)phenyl]methyl]-7H-purin-8-one;[4-[(6-amino-2-butoxy-8-methoxypurin-9-yl)methyl]phenyl]methanol;6-amino-2-butoxy-9-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-7H-purin-8-one
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(CCl)cc3)c2n1.CCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(CN4CCOCC4)cc3)c2n1.CCCCOc1nc(N)c2nc(OC)n(Cc3ccc(CO)cc3)c2n1
InChIInChI=1S/C21H28N6O3.C18H23N5O3.C17H20ClN5O2/c1-2-3-10-30-20-24-18(22)17-19(25-20)27(21(28)23-17)14-16-6-4-15(5-7-16)13-26-8-11-29-12-9-26;1-3-4-9-26-17-21-15(19)14-16(22-17)23(18(20-14)25-2)10-12-5-7-13(11-24)8-6-12;1-2-3-8-25-16-21-14(19)13-15(22-16)23(17(24)20-13)10-12-6-4-11(9-18)5-7-12/h4-7H,2-3,8-14H2,1H3,(H,23,28)(H2,22,24,25);5-8,24H,3-4,9-11H2,1-2H3,(H2,19,21,22);4-7H,2-3,8-10H2,1H3,(H,20,24)(H2,19,21,22)
InChIKeyTVDYNZVTUWWLDC-UHFFFAOYSA-N
XLogP6.57
TPSA318.42 Ų
H-Bond Donors6
H-Bond Acceptors22
Rotatable Bonds23
Heavy Atoms81
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001131.74
LogP ≤ 56.57
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze 6-amino-2-butoxy-9-[[4-(chloromethyl)phenyl]methyl]-7H-purin-8-one;[4-[(6-amino-2-butoxy-8-methoxypurin-9-yl)methyl]phenyl]methanol;6-amino-2-butoxy-9-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-7H-purin-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-amino-2-butoxy-9-[[4-(chloromethyl)phenyl]methyl]-7H-purin-8-one;[4-[(6-amino-2-butoxy-8-methoxypurin-9-yl)methyl]phenyl]methanol;6-amino-2-butoxy-9-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-7H-purin-8-one?
The IUPAC name of 6-amino-2-butoxy-9-[[4-(chloromethyl)phenyl]methyl]-7H-purin-8-one;[4-[(6-amino-2-butoxy-8-methoxypurin-9-yl)methyl]phenyl]methanol;6-amino-2-butoxy-9-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-7H-purin-8-one (CID 160995300) is 6-amino-2-butoxy-9-[[4-(chloromethyl)phenyl]methyl]-7H-purin-8-one;[4-[(6-amino-2-butoxy-8-methoxypurin-9-yl)methyl]phenyl]methanol;6-amino-2-butoxy-9-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-7H-purin-8-one.
What is the SMILES notation for 6-amino-2-butoxy-9-[[4-(chloromethyl)phenyl]methyl]-7H-purin-8-one;[4-[(6-amino-2-butoxy-8-methoxypurin-9-yl)methyl]phenyl]methanol;6-amino-2-butoxy-9-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-7H-purin-8-one?
The canonical SMILES for 6-amino-2-butoxy-9-[[4-(chloromethyl)phenyl]methyl]-7H-purin-8-one;[4-[(6-amino-2-butoxy-8-methoxypurin-9-yl)methyl]phenyl]methanol;6-amino-2-butoxy-9-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-7H-purin-8-one is CCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(CCl)cc3)c2n1.CCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(CN4CCOCC4)cc3)c2n1.CCCCOc1nc(N)c2nc(OC)n(Cc3ccc(CO)cc3)c2n1.
What is the InChIKey of 6-amino-2-butoxy-9-[[4-(chloromethyl)phenyl]methyl]-7H-purin-8-one;[4-[(6-amino-2-butoxy-8-methoxypurin-9-yl)methyl]phenyl]methanol;6-amino-2-butoxy-9-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-7H-purin-8-one?
The InChIKey is TVDYNZVTUWWLDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O3.C18H23N5O3.C17H20ClN5O2/c1-2-3-10-30-20-24-18(22)17-19(25-20)27(21(28)23-17)14-16-6-4-15(5-7-16)13-26-8-11-29-12-9-26;1-3-4-9-26-17-21-15(19)14-16(22-17)23(18(20-14)25-2)10-12-5-7-13(11-24)8-6-12;1-2-3-8-25-16-21-14(19)13-15(22-16)23(17(24)20-13)10-12-6-4-11(9-18)5-7-12/h4-7H,2-3,8-14H2,1H3,(H,23,28)(H2,22,24,25);5-8,24H,3-4,9-11H2,1-2H3,(H2,19,21,22);4-7H,2-3,8-10H2,1H3,(H,20,24)(H2,19,21,22).
What are the key properties of 6-amino-2-butoxy-9-[[4-(chloromethyl)phenyl]methyl]-7H-purin-8-one;[4-[(6-amino-2-butoxy-8-methoxypurin-9-yl)methyl]phenyl]methanol;6-amino-2-butoxy-9-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-7H-purin-8-one?
6-amino-2-butoxy-9-[[4-(chloromethyl)phenyl]methyl]-7H-purin-8-one;[4-[(6-amino-2-butoxy-8-methoxypurin-9-yl)methyl]phenyl]methanol;6-amino-2-butoxy-9-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-7H-purin-8-one has a molecular weight of 1131.74 g/mol, XLogP of 6.57, 23 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-butoxy-9-[[4-(chloromethyl)phenyl]methyl]-7H-purin-8-one;[4-[(6-amino-2-butoxy-8-methoxypurin-9-yl)methyl]phenyl]methanol;6-amino-2-butoxy-9-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-7H-purin-8-one is sourced from PubChem (CID 160995300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).