(2R)-2-[[5-[2-(2,4-diaminopyrrolo[3,2-d]pyrimidin-5-yl)ethyl]furan-2-carbonyl]amino]pentanedioic acid

C18H20N6O6 — CID 67626869

IUPAC(2R)-2-[[5-[2-(2,4-diaminopyrrolo[3,2-d]pyrimidin-5-yl)ethyl]furan-2-carbonyl]amino]pentanedioic acid
SMILESNc1nc(N)c2c(ccn2CCc2ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)o2)n1
InChIInChI=1S/C18H20N6O6/c19-15-14-10(22-18(20)23-15)6-8-24(14)7-5-9-1-3-12(30-9)16(27)21-11(17(28)29)2-4-13(25)26/h1,3,6,8,11H,2,4-5,7H2,(H,21,27)(H,25,26)(H,28,29)(H4,19,20,22,23)/t11-/m1/s1
InChIKeyLCQMWCXUSLSBRA-LLVKDONJSA-N
MW416.39 g/mol
LogP0.48
Rot. Bonds9

About (2R)-2-[[5-[2-(2,4-diaminopyrrolo[3,2-d]pyrimidin-5-yl)ethyl]furan-2-carbonyl]amino]pentanedioic acid

(2R)-2-[[5-[2-(2,4-diaminopyrrolo[3,2-d]pyrimidin-5-yl)ethyl]furan-2-carbonyl]amino]pentanedioic acid (PubChem CID 67626869) has the molecular formula C18H20N6O6 and a molecular weight of 416.39 g/mol. Its IUPAC name is (2R)-2-[[5-[2-(2,4-diaminopyrrolo[3,2-d]pyrimidin-5-yl)ethyl]furan-2-carbonyl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2R)-2-[[5-[2-(2,4-diaminopyrrolo[3,2-d]pyrimidin-5-yl)ethyl]furan-2-carbonyl]amino]pentanedioic acid
PubChem CID67626869
Molecular FormulaC18H20N6O6
Molecular Weight416.39 g/mol
Exact Mass416.14
IUPAC Name(2R)-2-[[5-[2-(2,4-diaminopyrrolo[3,2-d]pyrimidin-5-yl)ethyl]furan-2-carbonyl]amino]pentanedioic acid
SMILESNc1nc(N)c2c(ccn2CCc2ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)o2)n1
InChIInChI=1S/C18H20N6O6/c19-15-14-10(22-18(20)23-15)6-8-24(14)7-5-9-1-3-12(30-9)16(27)21-11(17(28)29)2-4-13(25)26/h1,3,6,8,11H,2,4-5,7H2,(H,21,27)(H,25,26)(H,28,29)(H4,19,20,22,23)/t11-/m1/s1
InChIKeyLCQMWCXUSLSBRA-LLVKDONJSA-N
XLogP0.48
TPSA199.59 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.39
LogP ≤ 50.48
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Related Compounds

(2R)-2-[[4-[3-(2,4-diaminopyrrolo[3,2-d]pyrimidin-5-yl)propyl]benzoyl]amino]pentanedioic acid
CID 67625890
(2S)-2-[[4-[5-(2-amino-4-oxo-3H-pyrrolo[3,2-d]pyrimidin-5-yl)pentyl]benzoyl]amino]pentanedioic acid
CID 138504509
2-[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]pentanedioic acid
CID 60830807
(2R)-2-[[5-(aminomethyl)furan-2-carbonyl]amino]hexanedioic acid
CID 107835515
(2R)-2-[[5-(4-fluorophenyl)furan-2-carbonyl]amino]pentanedioic acid
CID 40814315
methyl 4-[3-(2,4-diaminopyrrolo[3,2-d]pyrimidin-5-yl)propyl]benzoate
CID 57042464
(2S)-2-[[4-[3-(2,4-diaminofuro[2,3-d]pyrimidin-5-yl)propyl]benzoyl]amino]pentanedioic acid
CID 11744008
(2R)-5-amino-2-[[5-(methylsulfanylmethyl)furan-2-carbonyl]amino]-5-oxopentanoic acid
CID 107829842
(2S)-2-[[4-[3-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-6-yl)propyl]benzoyl]amino]pentanedioic acid
CID 11487498
(2R)-2-[[4-[[(2,4-diaminopteridin-6-yl)amino]methyl]benzoyl]amino]pentanedioic acid
CID 92527302
3-hydroxy-2-[[5-(pyrazol-1-ylmethyl)furan-2-carbonyl]amino]propanoic acid
CID 43357614
(2S)-2-[[5-[4-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)butyl]thiophene-2-carbonyl]amino]pentanedioic acid
CID 18655442

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[5-[2-(2,4-diaminopyrrolo[3,2-d]pyrimidin-5-yl)ethyl]furan-2-carbonyl]amino]pentanedioic acid?
The IUPAC name of (2R)-2-[[5-[2-(2,4-diaminopyrrolo[3,2-d]pyrimidin-5-yl)ethyl]furan-2-carbonyl]amino]pentanedioic acid (CID 67626869) is (2R)-2-[[5-[2-(2,4-diaminopyrrolo[3,2-d]pyrimidin-5-yl)ethyl]furan-2-carbonyl]amino]pentanedioic acid.
What is the SMILES notation for (2R)-2-[[5-[2-(2,4-diaminopyrrolo[3,2-d]pyrimidin-5-yl)ethyl]furan-2-carbonyl]amino]pentanedioic acid?
The canonical SMILES for (2R)-2-[[5-[2-(2,4-diaminopyrrolo[3,2-d]pyrimidin-5-yl)ethyl]furan-2-carbonyl]amino]pentanedioic acid is Nc1nc(N)c2c(ccn2CCc2ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)o2)n1.
What is the InChIKey of (2R)-2-[[5-[2-(2,4-diaminopyrrolo[3,2-d]pyrimidin-5-yl)ethyl]furan-2-carbonyl]amino]pentanedioic acid?
The InChIKey is LCQMWCXUSLSBRA-LLVKDONJSA-N. The full InChI is InChI=1S/C18H20N6O6/c19-15-14-10(22-18(20)23-15)6-8-24(14)7-5-9-1-3-12(30-9)16(27)21-11(17(28)29)2-4-13(25)26/h1,3,6,8,11H,2,4-5,7H2,(H,21,27)(H,25,26)(H,28,29)(H4,19,20,22,23)/t11-/m1/s1.
What are the key properties of (2R)-2-[[5-[2-(2,4-diaminopyrrolo[3,2-d]pyrimidin-5-yl)ethyl]furan-2-carbonyl]amino]pentanedioic acid?
(2R)-2-[[5-[2-(2,4-diaminopyrrolo[3,2-d]pyrimidin-5-yl)ethyl]furan-2-carbonyl]amino]pentanedioic acid has a molecular weight of 416.39 g/mol, XLogP of 0.48, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[5-[2-(2,4-diaminopyrrolo[3,2-d]pyrimidin-5-yl)ethyl]furan-2-carbonyl]amino]pentanedioic acid is sourced from PubChem (CID 67626869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).