2-amino-9-[2-[7-[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]-4,10-bis(2-methylpropanoyl)-1,4,7,10-tetrazacyclododec-1-yl]-2-oxoethyl]-1H-purin-6-one

C30H42N14O6 — CID 162647638

IUPAC2-amino-9-[2-[7-[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]-4,10-bis(2-methylpropanoyl)-1,4,7,10-tetrazacyclododec-1-yl]-2-oxoethyl]-1H-purin-6-one
SMILESCC(C)C(=O)N1CCN(C(=O)Cn2cnc3c(=O)[nH]c(N)nc32)CCN(C(=O)C(C)C)CCN(C(=O)Cn2cnc3c(=O)[nH]c(N)nc32)CC1
InChIInChI=1S/C30H42N14O6/c1-17(2)27(49)41-9-5-39(19(45)13-43-15-33-21-23(43)35-29(31)37-25(21)47)7-11-42(28(50)18(3)4)12-8-40(6-10-41)20(46)14-44-16-34-22-24(44)36-30(32)38-26(22)48/h15-18H,5-14H2,1-4H3,(H3,31,35,37,47)(H3,32,36,38,48)
InChIKeyBPPNRTLQWFHCJW-UHFFFAOYSA-N
MW694.76 g/mol
LogP-1.94
Rot. Bonds6

About 2-amino-9-[2-[7-[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]-4,10-bis(2-methylpropanoyl)-1,4,7,10-tetrazacyclododec-1-yl]-2-oxoethyl]-1H-purin-6-one

2-amino-9-[2-[7-[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]-4,10-bis(2-methylpropanoyl)-1,4,7,10-tetrazacyclododec-1-yl]-2-oxoethyl]-1H-purin-6-one (PubChem CID 162647638) has the molecular formula C30H42N14O6 and a molecular weight of 694.76 g/mol. Its IUPAC name is 2-amino-9-[2-[7-[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]-4,10-bis(2-methylpropanoyl)-1,4,7,10-tetrazacyclododec-1-yl]-2-oxoethyl]-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-[2-[7-[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]-4,10-bis(2-methylpropanoyl)-1,4,7,10-tetrazacyclododec-1-yl]-2-oxoethyl]-1H-purin-6-one
PubChem CID162647638
Molecular FormulaC30H42N14O6
Molecular Weight694.76 g/mol
Exact Mass694.34
IUPAC Name2-amino-9-[2-[7-[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]-4,10-bis(2-methylpropanoyl)-1,4,7,10-tetrazacyclododec-1-yl]-2-oxoethyl]-1H-purin-6-one
SMILESCC(C)C(=O)N1CCN(C(=O)Cn2cnc3c(=O)[nH]c(N)nc32)CCN(C(=O)C(C)C)CCN(C(=O)Cn2cnc3c(=O)[nH]c(N)nc32)CC1
InChIInChI=1S/C30H42N14O6/c1-17(2)27(49)41-9-5-39(19(45)13-43-15-33-21-23(43)35-29(31)37-25(21)47)7-11-42(28(50)18(3)4)12-8-40(6-10-41)20(46)14-44-16-34-22-24(44)36-30(32)38-26(22)48/h15-18H,5-14H2,1-4H3,(H3,31,35,37,47)(H3,32,36,38,48)
InChIKeyBPPNRTLQWFHCJW-UHFFFAOYSA-N
XLogP-1.94
TPSA260.42 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.76
LogP ≤ 5-1.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Analyze 2-amino-9-[2-[7-[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]-4,10-bis(2-methylpropanoyl)-1,4,7,10-tetrazacyclododec-1-yl]-2-oxoethyl]-1H-purin-6-one with MolForge

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Related Compounds

Aminophylline
CID 9433
Isbufylline
CID 65681
3-Methyl-7-propylpurine-2,6-dione
CID 3314397
3,7-dibutyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
CID 350767
2,9-Diacetylguanine
CID 135433594
1,1-(Propane-1,3-diyl)bis(3,7-dimethyl-3,7-dihydro-1H-purine-2,6-dione)
CID 5025063
Bisdionin F
CID 15602759
1,1'-Ethane-1,2-diylbis(3,7-dimethyl-3,7-dihydro-1H-purine-2,6-dione)
CID 1274111
9-Ethylguanine
CID 135415584
N-[3-(dimethylamino)propyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
CID 3653705
1H-Purine-2,6-dione, 3,7-dihydro-7-(2,2-dimethylpropyl)-1-methyl-
CID 3074068
Ait-034
CID 135484546

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[2-[7-[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]-4,10-bis(2-methylpropanoyl)-1,4,7,10-tetrazacyclododec-1-yl]-2-oxoethyl]-1H-purin-6-one?
The IUPAC name of 2-amino-9-[2-[7-[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]-4,10-bis(2-methylpropanoyl)-1,4,7,10-tetrazacyclododec-1-yl]-2-oxoethyl]-1H-purin-6-one (CID 162647638) is 2-amino-9-[2-[7-[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]-4,10-bis(2-methylpropanoyl)-1,4,7,10-tetrazacyclododec-1-yl]-2-oxoethyl]-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-[2-[7-[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]-4,10-bis(2-methylpropanoyl)-1,4,7,10-tetrazacyclododec-1-yl]-2-oxoethyl]-1H-purin-6-one?
The canonical SMILES for 2-amino-9-[2-[7-[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]-4,10-bis(2-methylpropanoyl)-1,4,7,10-tetrazacyclododec-1-yl]-2-oxoethyl]-1H-purin-6-one is CC(C)C(=O)N1CCN(C(=O)Cn2cnc3c(=O)[nH]c(N)nc32)CCN(C(=O)C(C)C)CCN(C(=O)Cn2cnc3c(=O)[nH]c(N)nc32)CC1.
What is the InChIKey of 2-amino-9-[2-[7-[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]-4,10-bis(2-methylpropanoyl)-1,4,7,10-tetrazacyclododec-1-yl]-2-oxoethyl]-1H-purin-6-one?
The InChIKey is BPPNRTLQWFHCJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N14O6/c1-17(2)27(49)41-9-5-39(19(45)13-43-15-33-21-23(43)35-29(31)37-25(21)47)7-11-42(28(50)18(3)4)12-8-40(6-10-41)20(46)14-44-16-34-22-24(44)36-30(32)38-26(22)48/h15-18H,5-14H2,1-4H3,(H3,31,35,37,47)(H3,32,36,38,48).
What are the key properties of 2-amino-9-[2-[7-[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]-4,10-bis(2-methylpropanoyl)-1,4,7,10-tetrazacyclododec-1-yl]-2-oxoethyl]-1H-purin-6-one?
2-amino-9-[2-[7-[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]-4,10-bis(2-methylpropanoyl)-1,4,7,10-tetrazacyclododec-1-yl]-2-oxoethyl]-1H-purin-6-one has a molecular weight of 694.76 g/mol, XLogP of -1.94, 6 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[2-[7-[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]-4,10-bis(2-methylpropanoyl)-1,4,7,10-tetrazacyclododec-1-yl]-2-oxoethyl]-1H-purin-6-one is sourced from PubChem (CID 162647638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).