2-[5-[8-bromo-6-(dimethylamino)purin-9-yl]pentoxycarbonylamino]-5-(diaminomethylideneamino)pentanoic acid

C19H30BrN9O4 — CID 54147771

IUPAC2-[5-[8-bromo-6-(dimethylamino)purin-9-yl]pentoxycarbonylamino]-5-(diaminomethylideneamino)pentanoic acid
SMILESCN(C)c1ncnc2c1nc(Br)n2CCCCCOC(=O)NC(CCCN=C(N)N)C(=O)O
InChIInChI=1S/C19H30BrN9O4/c1-28(2)14-13-15(25-11-24-14)29(17(20)27-13)9-4-3-5-10-33-19(32)26-12(16(30)31)7-6-8-23-18(21)22/h11-12H,3-10H2,1-2H3,(H,26,32)(H,30,31)(H4,21,22,23)
InChIKeyOFPAWZNJPAZZEB-UHFFFAOYSA-N
MW528.41 g/mol
LogP1.06
Rot. Bonds13

About 2-[5-[8-bromo-6-(dimethylamino)purin-9-yl]pentoxycarbonylamino]-5-(diaminomethylideneamino)pentanoic acid

2-[5-[8-bromo-6-(dimethylamino)purin-9-yl]pentoxycarbonylamino]-5-(diaminomethylideneamino)pentanoic acid (PubChem CID 54147771) has the molecular formula C19H30BrN9O4 and a molecular weight of 528.41 g/mol. Its IUPAC name is 2-[5-[8-bromo-6-(dimethylamino)purin-9-yl]pentoxycarbonylamino]-5-(diaminomethylideneamino)pentanoic acid.

Molecular Properties

Compound Name2-[5-[8-bromo-6-(dimethylamino)purin-9-yl]pentoxycarbonylamino]-5-(diaminomethylideneamino)pentanoic acid
PubChem CID54147771
Molecular FormulaC19H30BrN9O4
Molecular Weight528.41 g/mol
Exact Mass527.16
IUPAC Name2-[5-[8-bromo-6-(dimethylamino)purin-9-yl]pentoxycarbonylamino]-5-(diaminomethylideneamino)pentanoic acid
SMILESCN(C)c1ncnc2c1nc(Br)n2CCCCCOC(=O)NC(CCCN=C(N)N)C(=O)O
InChIInChI=1S/C19H30BrN9O4/c1-28(2)14-13-15(25-11-24-14)29(17(20)27-13)9-4-3-5-10-33-19(32)26-12(16(30)31)7-6-8-23-18(21)22/h11-12H,3-10H2,1-2H3,(H,26,32)(H,30,31)(H4,21,22,23)
InChIKeyOFPAWZNJPAZZEB-UHFFFAOYSA-N
XLogP1.06
TPSA186.87 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.41
LogP ≤ 51.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

5-(diaminomethylideneamino)-2-[2-[2-[6-(dimethylamino)purin-9-yl]ethoxy]ethoxycarbonylamino]pentanoic acid
CID 54559083
(2R)-5-(diaminomethylideneamino)-2-[2-[2-[6-(dimethylamino)purin-9-yl]ethylamino]ethoxycarbonylamino]pentanoic acid
CID 10742187
(2R)-5-(diaminomethylideneamino)-2-[5-(6-methoxypurin-9-yl)pentoxycarbonylamino]pentanoic acid
CID 67592658
5-(diaminomethylideneamino)-2-[5-[6-(2-methylaziridin-1-yl)purin-9-yl]pentoxycarbonylamino]pentanoic acid
CID 85163227
(2S)-5-(diaminomethylideneamino)-2-[5-[6-(2-methylaziridin-1-yl)purin-9-yl]pentoxycarbonylamino]pentanoic acid
CID 10504212
(2S)-2-[5-(6-chloropurin-9-yl)pentoxycarbonylamino]-5-(diaminomethylideneamino)pentanoic acid
CID 10694424
(2R)-5-(diaminomethylideneamino)-2-[5-(6-sulfanylidene-3H-purin-9-yl)pentoxycarbonylamino]pentanoic acid
CID 10526992
(2S)-5-(diaminomethylideneamino)-2-[4-(5-methyl-2,4-dioxopyrimidin-1-yl)butoxycarbonylamino]pentanoic acid
CID 10620869
(2S)-5-(diaminomethylideneamino)-2-(2-ethoxyethoxycarbonylamino)pentanoic acid
CID 54043745
(2R)-5-(diaminomethylideneamino)-2-[[6-(dimethylamino)-8-methylsulfanyl-7-pentoxycarbonyl-8H-purin-9-yl]amino]pentanoic acid
CID 70293372
4-(diaminomethylideneamino)-2-[6-(2,4-dioxopyrimidin-1-yl)hexoxycarbonylamino]butanoic acid
CID 10363471
5-[[amino-[6-(dihydroxyamino)oxyhexoxycarbonylamino]methylidene]amino]-2-[5-(dihydroxyamino)oxypentoxycarbonylamino]pentanoic acid
CID 89081200

Frequently Asked Questions

What is the IUPAC name of 2-[5-[8-bromo-6-(dimethylamino)purin-9-yl]pentoxycarbonylamino]-5-(diaminomethylideneamino)pentanoic acid?
The IUPAC name of 2-[5-[8-bromo-6-(dimethylamino)purin-9-yl]pentoxycarbonylamino]-5-(diaminomethylideneamino)pentanoic acid (CID 54147771) is 2-[5-[8-bromo-6-(dimethylamino)purin-9-yl]pentoxycarbonylamino]-5-(diaminomethylideneamino)pentanoic acid.
What is the SMILES notation for 2-[5-[8-bromo-6-(dimethylamino)purin-9-yl]pentoxycarbonylamino]-5-(diaminomethylideneamino)pentanoic acid?
The canonical SMILES for 2-[5-[8-bromo-6-(dimethylamino)purin-9-yl]pentoxycarbonylamino]-5-(diaminomethylideneamino)pentanoic acid is CN(C)c1ncnc2c1nc(Br)n2CCCCCOC(=O)NC(CCCN=C(N)N)C(=O)O.
What is the InChIKey of 2-[5-[8-bromo-6-(dimethylamino)purin-9-yl]pentoxycarbonylamino]-5-(diaminomethylideneamino)pentanoic acid?
The InChIKey is OFPAWZNJPAZZEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30BrN9O4/c1-28(2)14-13-15(25-11-24-14)29(17(20)27-13)9-4-3-5-10-33-19(32)26-12(16(30)31)7-6-8-23-18(21)22/h11-12H,3-10H2,1-2H3,(H,26,32)(H,30,31)(H4,21,22,23).
What are the key properties of 2-[5-[8-bromo-6-(dimethylamino)purin-9-yl]pentoxycarbonylamino]-5-(diaminomethylideneamino)pentanoic acid?
2-[5-[8-bromo-6-(dimethylamino)purin-9-yl]pentoxycarbonylamino]-5-(diaminomethylideneamino)pentanoic acid has a molecular weight of 528.41 g/mol, XLogP of 1.06, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[8-bromo-6-(dimethylamino)purin-9-yl]pentoxycarbonylamino]-5-(diaminomethylideneamino)pentanoic acid is sourced from PubChem (CID 54147771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).