2-[[5-[3-(2,4-diaminofuro[2,3-d]pyrimidin-5-yl)propyl]thiophene-3-carbonyl]amino]pentanedioic acid

C19H21N5O6S — CID 67092922

IUPAC2-[[5-[3-(2,4-diaminofuro[2,3-d]pyrimidin-5-yl)propyl]thiophene-3-carbonyl]amino]pentanedioic acid
SMILESNc1nc(N)c2c(CCCc3cc(C(=O)NC(CCC(=O)O)C(=O)O)cs3)coc2n1
InChIInChI=1S/C19H21N5O6S/c20-15-14-9(7-30-17(14)24-19(21)23-15)2-1-3-11-6-10(8-31-11)16(27)22-12(18(28)29)4-5-13(25)26/h6-8,12H,1-5H2,(H,22,27)(H,25,26)(H,28,29)(H4,20,21,23,24)
InChIKeyYSCGOYFEYRSGDL-UHFFFAOYSA-N
MW447.47 g/mol
LogP1.67
Rot. Bonds10

About 2-[[5-[3-(2,4-diaminofuro[2,3-d]pyrimidin-5-yl)propyl]thiophene-3-carbonyl]amino]pentanedioic acid

2-[[5-[3-(2,4-diaminofuro[2,3-d]pyrimidin-5-yl)propyl]thiophene-3-carbonyl]amino]pentanedioic acid (PubChem CID 67092922) has the molecular formula C19H21N5O6S and a molecular weight of 447.47 g/mol. Its IUPAC name is 2-[[5-[3-(2,4-diaminofuro[2,3-d]pyrimidin-5-yl)propyl]thiophene-3-carbonyl]amino]pentanedioic acid.

Molecular Properties

Compound Name2-[[5-[3-(2,4-diaminofuro[2,3-d]pyrimidin-5-yl)propyl]thiophene-3-carbonyl]amino]pentanedioic acid
PubChem CID67092922
Molecular FormulaC19H21N5O6S
Molecular Weight447.47 g/mol
Exact Mass447.12
IUPAC Name2-[[5-[3-(2,4-diaminofuro[2,3-d]pyrimidin-5-yl)propyl]thiophene-3-carbonyl]amino]pentanedioic acid
SMILESNc1nc(N)c2c(CCCc3cc(C(=O)NC(CCC(=O)O)C(=O)O)cs3)coc2n1
InChIInChI=1S/C19H21N5O6S/c20-15-14-9(7-30-17(14)24-19(21)23-15)2-1-3-11-6-10(8-31-11)16(27)22-12(18(28)29)4-5-13(25)26/h6-8,12H,1-5H2,(H,22,27)(H,25,26)(H,28,29)(H4,20,21,23,24)
InChIKeyYSCGOYFEYRSGDL-UHFFFAOYSA-N
XLogP1.67
TPSA194.66 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.47
LogP ≤ 51.67
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze 2-[[5-[3-(2,4-diaminofuro[2,3-d]pyrimidin-5-yl)propyl]thiophene-3-carbonyl]amino]pentanedioic acid with MolForge

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Related Compounds

(2S)-2-[[4-[3-(2,4-diaminofuro[2,3-d]pyrimidin-5-yl)propyl]benzoyl]amino]pentanedioic acid
CID 11744008
(2S)-2-[[5-[4-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)butyl]thiophene-2-carbonyl]amino]pentanedioic acid
CID 18655442
(2S)-2-[[(4S)-4-carboxy-4-[[5-[2-(2,4-diaminothieno[2,3-d]pyrimidin-5-yl)ethyl]thiophene-2-carbonyl]amino]butanoyl]amino]pentanedioic acid
CID 22849073
diethyl (2S)-2-[[4-[1-(2,4-diaminofuro[2,3-d]pyrimidin-5-yl)propan-2-yl]benzoyl]amino]pentanedioate
CID 10815149
(2S)-2-[[4-[3-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-6-yl)propyl]benzoyl]amino]pentanedioic acid
CID 11487498
(2S)-2-[[(4S)-4-carboxy-4-[[4-[4-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)butan-2-yl]benzoyl]amino]butanoyl]amino]pentanedioic acid
CID 22849024
(2R)-2-[(5-iodothiophene-3-carbonyl)amino]hexanedioic acid
CID 107831442
2-[[5-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)propyl]thiophene-2-carbonyl]amino]pentanedioic acid
CID 18984530
(2R)-2-[(5-bromothiophene-3-carbonyl)amino]hexanedioic acid
CID 107831476
(2S)-2-[[(4S)-4-carboxy-4-[[4-[3-(2,4-diamino-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-5-yl)propyl]benzoyl]amino]butanoyl]amino]pentanedioic acid
CID 22849022
(2R)-2-[[3-[[(1R)-1,3-dicarboxypropyl]carbamoyl]benzoyl]amino]pentanedioic acid
CID 99966260
(2S)-5-(3-boronoanilino)-2-[[4-[3-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)propyl]benzoyl]amino]-5-oxopentanoic acid
CID 10745427

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[3-(2,4-diaminofuro[2,3-d]pyrimidin-5-yl)propyl]thiophene-3-carbonyl]amino]pentanedioic acid?
The IUPAC name of 2-[[5-[3-(2,4-diaminofuro[2,3-d]pyrimidin-5-yl)propyl]thiophene-3-carbonyl]amino]pentanedioic acid (CID 67092922) is 2-[[5-[3-(2,4-diaminofuro[2,3-d]pyrimidin-5-yl)propyl]thiophene-3-carbonyl]amino]pentanedioic acid.
What is the SMILES notation for 2-[[5-[3-(2,4-diaminofuro[2,3-d]pyrimidin-5-yl)propyl]thiophene-3-carbonyl]amino]pentanedioic acid?
The canonical SMILES for 2-[[5-[3-(2,4-diaminofuro[2,3-d]pyrimidin-5-yl)propyl]thiophene-3-carbonyl]amino]pentanedioic acid is Nc1nc(N)c2c(CCCc3cc(C(=O)NC(CCC(=O)O)C(=O)O)cs3)coc2n1.
What is the InChIKey of 2-[[5-[3-(2,4-diaminofuro[2,3-d]pyrimidin-5-yl)propyl]thiophene-3-carbonyl]amino]pentanedioic acid?
The InChIKey is YSCGOYFEYRSGDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O6S/c20-15-14-9(7-30-17(14)24-19(21)23-15)2-1-3-11-6-10(8-31-11)16(27)22-12(18(28)29)4-5-13(25)26/h6-8,12H,1-5H2,(H,22,27)(H,25,26)(H,28,29)(H4,20,21,23,24).
What are the key properties of 2-[[5-[3-(2,4-diaminofuro[2,3-d]pyrimidin-5-yl)propyl]thiophene-3-carbonyl]amino]pentanedioic acid?
2-[[5-[3-(2,4-diaminofuro[2,3-d]pyrimidin-5-yl)propyl]thiophene-3-carbonyl]amino]pentanedioic acid has a molecular weight of 447.47 g/mol, XLogP of 1.67, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[3-(2,4-diaminofuro[2,3-d]pyrimidin-5-yl)propyl]thiophene-3-carbonyl]amino]pentanedioic acid is sourced from PubChem (CID 67092922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).