(2R)-5-amino-2-[[6-(dimethylamino)-7-pentoxycarbonyl-8H-purin-9-yl]amino]pentanoic acid

C18H31N7O4 — CID 70292400

IUPAC(2R)-5-amino-2-[[6-(dimethylamino)-7-pentoxycarbonyl-8H-purin-9-yl]amino]pentanoic acid
SMILESCCCCCOC(=O)N1CN(N[C@H](CCCN)C(=O)O)c2ncnc(N(C)C)c21
InChIInChI=1S/C18H31N7O4/c1-4-5-6-10-29-18(28)24-12-25(22-13(17(26)27)8-7-9-19)16-14(24)15(23(2)3)20-11-21-16/h11,13,22H,4-10,12,19H2,1-3H3,(H,26,27)/t13-/m1/s1
InChIKeyBIUYEMOSSAPRHH-CYBMUJFWSA-N
MW409.49 g/mol
LogP1.15
Rot. Bonds11

About (2R)-5-amino-2-[[6-(dimethylamino)-7-pentoxycarbonyl-8H-purin-9-yl]amino]pentanoic acid

(2R)-5-amino-2-[[6-(dimethylamino)-7-pentoxycarbonyl-8H-purin-9-yl]amino]pentanoic acid (PubChem CID 70292400) has the molecular formula C18H31N7O4 and a molecular weight of 409.49 g/mol. Its IUPAC name is (2R)-5-amino-2-[[6-(dimethylamino)-7-pentoxycarbonyl-8H-purin-9-yl]amino]pentanoic acid.

Molecular Properties

Compound Name(2R)-5-amino-2-[[6-(dimethylamino)-7-pentoxycarbonyl-8H-purin-9-yl]amino]pentanoic acid
PubChem CID70292400
Molecular FormulaC18H31N7O4
Molecular Weight409.49 g/mol
Exact Mass409.24
IUPAC Name(2R)-5-amino-2-[[6-(dimethylamino)-7-pentoxycarbonyl-8H-purin-9-yl]amino]pentanoic acid
SMILESCCCCCOC(=O)N1CN(N[C@H](CCCN)C(=O)O)c2ncnc(N(C)C)c21
InChIInChI=1S/C18H31N7O4/c1-4-5-6-10-29-18(28)24-12-25(22-13(17(26)27)8-7-9-19)16-14(24)15(23(2)3)20-11-21-16/h11,13,22H,4-10,12,19H2,1-3H3,(H,26,27)/t13-/m1/s1
InChIKeyBIUYEMOSSAPRHH-CYBMUJFWSA-N
XLogP1.15
TPSA137.15 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 51.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(2R)-5-(diaminomethylideneamino)-2-[[6-(dimethylamino)-8-methylsulfanyl-7-pentoxycarbonyl-8H-purin-9-yl]amino]pentanoic acid
CID 70293372
(2S)-6-amino-2-[(1,5-didodecoxy-1,5-dioxopentan-2-yl)amino]hexanoic acid
CID 24861004
2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]hexanoic acid
CID 122060265
(2S)-5-amino-2-(decanoylamino)pentanoic acid
CID 54420497
6-amino-2-[[(2S)-2-aminoheptanoyl]amino]hexanoic acid
CID 126760734
(2S)-6-amino-2-(heptadecanoylamino)hexanoic acid
CID 171116907
6-amino-2-(nonanoylamino)hexanoic acid
CID 22722100
hexadecyl 6-amino-2-(hexadecanoylamino)hexanoate
CID 139584800
6-amino-2-[(6-methyl-5-nonyltetradecoxy)carbonylamino]hexanoic acid
CID 175393915
(2S)-5-amino-2-(2-pentylhydrazinyl)pentanoic acid
CID 88759035
2-(butoxycarbonylamino)octanoic acid
CID 87548518
6-amino-2-(hexylamino)hexanoic acid
CID 87424914

Frequently Asked Questions

What is the IUPAC name of (2R)-5-amino-2-[[6-(dimethylamino)-7-pentoxycarbonyl-8H-purin-9-yl]amino]pentanoic acid?
The IUPAC name of (2R)-5-amino-2-[[6-(dimethylamino)-7-pentoxycarbonyl-8H-purin-9-yl]amino]pentanoic acid (CID 70292400) is (2R)-5-amino-2-[[6-(dimethylamino)-7-pentoxycarbonyl-8H-purin-9-yl]amino]pentanoic acid.
What is the SMILES notation for (2R)-5-amino-2-[[6-(dimethylamino)-7-pentoxycarbonyl-8H-purin-9-yl]amino]pentanoic acid?
The canonical SMILES for (2R)-5-amino-2-[[6-(dimethylamino)-7-pentoxycarbonyl-8H-purin-9-yl]amino]pentanoic acid is CCCCCOC(=O)N1CN(N[C@H](CCCN)C(=O)O)c2ncnc(N(C)C)c21.
What is the InChIKey of (2R)-5-amino-2-[[6-(dimethylamino)-7-pentoxycarbonyl-8H-purin-9-yl]amino]pentanoic acid?
The InChIKey is BIUYEMOSSAPRHH-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H31N7O4/c1-4-5-6-10-29-18(28)24-12-25(22-13(17(26)27)8-7-9-19)16-14(24)15(23(2)3)20-11-21-16/h11,13,22H,4-10,12,19H2,1-3H3,(H,26,27)/t13-/m1/s1.
What are the key properties of (2R)-5-amino-2-[[6-(dimethylamino)-7-pentoxycarbonyl-8H-purin-9-yl]amino]pentanoic acid?
(2R)-5-amino-2-[[6-(dimethylamino)-7-pentoxycarbonyl-8H-purin-9-yl]amino]pentanoic acid has a molecular weight of 409.49 g/mol, XLogP of 1.15, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-5-amino-2-[[6-(dimethylamino)-7-pentoxycarbonyl-8H-purin-9-yl]amino]pentanoic acid is sourced from PubChem (CID 70292400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).