5-(diaminomethylideneamino)-2-[2-[2-[6-(dimethylamino)purin-9-yl]ethoxy]ethoxycarbonylamino]pentanoic acid

C18H29N9O5 — CID 54559083

IUPAC5-(diaminomethylideneamino)-2-[2-[2-[6-(dimethylamino)purin-9-yl]ethoxy]ethoxycarbonylamino]pentanoic acid
SMILESCN(C)c1ncnc2c1ncn2CCOCCOC(=O)NC(CCCN=C(N)N)C(=O)O
InChIInChI=1S/C18H29N9O5/c1-26(2)14-13-15(23-10-22-14)27(11-24-13)6-7-31-8-9-32-18(30)25-12(16(28)29)4-3-5-21-17(19)20/h10-12H,3-9H2,1-2H3,(H,25,30)(H,28,29)(H4,19,20,21)
InChIKeyZPGIGINJZGRZKV-UHFFFAOYSA-N
MW451.49 g/mol
LogP-0.86
Rot. Bonds13

About 5-(diaminomethylideneamino)-2-[2-[2-[6-(dimethylamino)purin-9-yl]ethoxy]ethoxycarbonylamino]pentanoic acid

5-(diaminomethylideneamino)-2-[2-[2-[6-(dimethylamino)purin-9-yl]ethoxy]ethoxycarbonylamino]pentanoic acid (PubChem CID 54559083) has the molecular formula C18H29N9O5 and a molecular weight of 451.49 g/mol. Its IUPAC name is 5-(diaminomethylideneamino)-2-[2-[2-[6-(dimethylamino)purin-9-yl]ethoxy]ethoxycarbonylamino]pentanoic acid.

Molecular Properties

Compound Name5-(diaminomethylideneamino)-2-[2-[2-[6-(dimethylamino)purin-9-yl]ethoxy]ethoxycarbonylamino]pentanoic acid
PubChem CID54559083
Molecular FormulaC18H29N9O5
Molecular Weight451.49 g/mol
Exact Mass451.23
IUPAC Name5-(diaminomethylideneamino)-2-[2-[2-[6-(dimethylamino)purin-9-yl]ethoxy]ethoxycarbonylamino]pentanoic acid
SMILESCN(C)c1ncnc2c1ncn2CCOCCOC(=O)NC(CCCN=C(N)N)C(=O)O
InChIInChI=1S/C18H29N9O5/c1-26(2)14-13-15(23-10-22-14)27(11-24-13)6-7-31-8-9-32-18(30)25-12(16(28)29)4-3-5-21-17(19)20/h10-12H,3-9H2,1-2H3,(H,25,30)(H,28,29)(H4,19,20,21)
InChIKeyZPGIGINJZGRZKV-UHFFFAOYSA-N
XLogP-0.86
TPSA196.10 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.49
LogP ≤ 5-0.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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

(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
2-[5-[8-bromo-6-(dimethylamino)purin-9-yl]pentoxycarbonylamino]-5-(diaminomethylideneamino)pentanoic acid
CID 54147771
(2S)-2-[5-(6-chloropurin-9-yl)pentoxycarbonylamino]-5-(diaminomethylideneamino)pentanoic acid
CID 10694424
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)-5-(diaminomethylideneamino)-2-(2-ethoxyethoxycarbonylamino)pentanoic acid
CID 54043745
(2R)-5-(diaminomethylideneamino)-2-[5-(6-sulfanylidene-3H-purin-9-yl)pentoxycarbonylamino]pentanoic acid
CID 10526992
(2S)-3-[6-[3-(diaminomethylideneamino)propylamino]purin-9-yl]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 11798027
(2S)-5-(diaminomethylideneamino)-2-[4-(5-methyl-2,4-dioxopyrimidin-1-yl)butoxycarbonylamino]pentanoic acid
CID 10620869
3-[6-(dimethylamino)purin-9-yl]-2-hydroxypropanoic acid
CID 11230471
(2S)-5-(diaminomethylideneamino)-2-(phenoxycarbonylamino)pentanoic acid
CID 146472259

Frequently Asked Questions

What is the IUPAC name of 5-(diaminomethylideneamino)-2-[2-[2-[6-(dimethylamino)purin-9-yl]ethoxy]ethoxycarbonylamino]pentanoic acid?
The IUPAC name of 5-(diaminomethylideneamino)-2-[2-[2-[6-(dimethylamino)purin-9-yl]ethoxy]ethoxycarbonylamino]pentanoic acid (CID 54559083) is 5-(diaminomethylideneamino)-2-[2-[2-[6-(dimethylamino)purin-9-yl]ethoxy]ethoxycarbonylamino]pentanoic acid.
What is the SMILES notation for 5-(diaminomethylideneamino)-2-[2-[2-[6-(dimethylamino)purin-9-yl]ethoxy]ethoxycarbonylamino]pentanoic acid?
The canonical SMILES for 5-(diaminomethylideneamino)-2-[2-[2-[6-(dimethylamino)purin-9-yl]ethoxy]ethoxycarbonylamino]pentanoic acid is CN(C)c1ncnc2c1ncn2CCOCCOC(=O)NC(CCCN=C(N)N)C(=O)O.
What is the InChIKey of 5-(diaminomethylideneamino)-2-[2-[2-[6-(dimethylamino)purin-9-yl]ethoxy]ethoxycarbonylamino]pentanoic acid?
The InChIKey is ZPGIGINJZGRZKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N9O5/c1-26(2)14-13-15(23-10-22-14)27(11-24-13)6-7-31-8-9-32-18(30)25-12(16(28)29)4-3-5-21-17(19)20/h10-12H,3-9H2,1-2H3,(H,25,30)(H,28,29)(H4,19,20,21).
What are the key properties of 5-(diaminomethylideneamino)-2-[2-[2-[6-(dimethylamino)purin-9-yl]ethoxy]ethoxycarbonylamino]pentanoic acid?
5-(diaminomethylideneamino)-2-[2-[2-[6-(dimethylamino)purin-9-yl]ethoxy]ethoxycarbonylamino]pentanoic acid has a molecular weight of 451.49 g/mol, XLogP of -0.86, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(diaminomethylideneamino)-2-[2-[2-[6-(dimethylamino)purin-9-yl]ethoxy]ethoxycarbonylamino]pentanoic acid is sourced from PubChem (CID 54559083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).