(2S)-2-[[5-[3-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)propyl]thiophene-3-carbonyl]amino]pentanedioic acid

C19H21N5O6S — CID 135567035

IUPAC(2S)-2-[[5-[3-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)propyl]thiophene-3-carbonyl]amino]pentanedioic acid
SMILESNc1nc2[nH]c(CCCc3cc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cs3)cc2c(=O)[nH]1
InChIInChI=1S/C19H21N5O6S/c20-19-23-15-12(17(28)24-19)7-10(21-15)2-1-3-11-6-9(8-31-11)16(27)22-13(18(29)30)4-5-14(25)26/h6-8,13H,1-5H2,(H,22,27)(H,25,26)(H,29,30)(H4,20,21,23,24,28)/t13-/m0/s1
InChIKeyRMEHPWHLFJJYTB-ZDUSSCGKSA-N
MW447.47 g/mol
LogP1.12
Rot. Bonds10

About (2S)-2-[[5-[3-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)propyl]thiophene-3-carbonyl]amino]pentanedioic acid

(2S)-2-[[5-[3-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)propyl]thiophene-3-carbonyl]amino]pentanedioic acid (PubChem CID 135567035) has the molecular formula C19H21N5O6S and a molecular weight of 447.47 g/mol. Its IUPAC name is (2S)-2-[[5-[3-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)propyl]thiophene-3-carbonyl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[5-[3-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)propyl]thiophene-3-carbonyl]amino]pentanedioic acid
PubChem CID135567035
Molecular FormulaC19H21N5O6S
Molecular Weight447.47 g/mol
Exact Mass447.12
IUPAC Name(2S)-2-[[5-[3-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)propyl]thiophene-3-carbonyl]amino]pentanedioic acid
SMILESNc1nc2[nH]c(CCCc3cc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cs3)cc2c(=O)[nH]1
InChIInChI=1S/C19H21N5O6S/c20-19-23-15-12(17(28)24-19)7-10(21-15)2-1-3-11-6-9(8-31-11)16(27)22-13(18(29)30)4-5-14(25)26/h6-8,13H,1-5H2,(H,22,27)(H,25,26)(H,29,30)(H4,20,21,23,24,28)/t13-/m0/s1
InChIKeyRMEHPWHLFJJYTB-ZDUSSCGKSA-N
XLogP1.12
TPSA191.26 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.47
LogP ≤ 51.12
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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Related Compounds

N-{4-[4-(2-Amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-6-yl)butyl]benzoyl}-L-glutamic Acid
CID 135567027
N-({5-[4-(2-Amino-4-Oxo-4,7-Dihydro-1h-Pyrrolo[2,3-D]pyrimidin-6-Yl)butyl]thiophen-2-Yl}carbonyl)-L-Glutamic Acid
CID 135567028
(5-(3-(2-Amino-4-oxo-4,7-dihydro-3 h-pyrrolo(2,3-d)pyrimidin-6-yl)propyl)thiophene-2-carbonyl)-l-glutamic acid
CID 135567029
N-({4-[4-(2-Amino-4-Oxo-4,7-Dihydro-3h-Pyrrolo[2,3-D]pyrimidin-6-Yl)butyl]thiophen-2-Yl}carbonyl)-L-Glutamic Acid
CID 135567030
(S)-2-({5-[4-(2-Amino-4-Oxo-4,7-Dihydro-3h-Pyrrolo[2,3-D]-Pyrimidin-6-Yl)butyl]thiophene-3-Carbonyl}amino)pentanedioic Acid
CID 135567031
(S)-2-(8-(2-Amino-4-Oxo-4,7-Dihydro-3h-Pyrrolo[2,3-D]pyrimidin-6-Yl)octanamido)pentanedioic Acid
CID 135567033
AG-150
CID 135567034
(S)-2-(4-(3-(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-6-yl)propyl)benzamido)pentanedioic acid
CID 135800109
(2S)-2-[[4-[3-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)propylsulfanyl]benzoyl]amino]pentanedioic acid
CID 137146278
(2S)-2-[[4-[4-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)butyl]-3-fluorothiophene-2-carbonyl]amino]pentanedioic acid
CID 155530762
(2S)-2-[[4-[4-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)butyl]-2-fluorobenzoyl]amino]pentanedioic acid
CID 155549935
(2S)-2-{[4-({2-amino-6-methyl-4-oxo-3H,4H,7H-pyrrolo[2,3-d]pyrimidin-5-yl}sulfanyl)phenyl]formamido}pentanedioic acid
CID 135404992

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-[3-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)propyl]thiophene-3-carbonyl]amino]pentanedioic acid?
The IUPAC name of (2S)-2-[[5-[3-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)propyl]thiophene-3-carbonyl]amino]pentanedioic acid (CID 135567035) is (2S)-2-[[5-[3-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)propyl]thiophene-3-carbonyl]amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[5-[3-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)propyl]thiophene-3-carbonyl]amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[5-[3-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)propyl]thiophene-3-carbonyl]amino]pentanedioic acid is Nc1nc2[nH]c(CCCc3cc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cs3)cc2c(=O)[nH]1.
What is the InChIKey of (2S)-2-[[5-[3-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)propyl]thiophene-3-carbonyl]amino]pentanedioic acid?
The InChIKey is RMEHPWHLFJJYTB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H21N5O6S/c20-19-23-15-12(17(28)24-19)7-10(21-15)2-1-3-11-6-9(8-31-11)16(27)22-13(18(29)30)4-5-14(25)26/h6-8,13H,1-5H2,(H,22,27)(H,25,26)(H,29,30)(H4,20,21,23,24,28)/t13-/m0/s1.
What are the key properties of (2S)-2-[[5-[3-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)propyl]thiophene-3-carbonyl]amino]pentanedioic acid?
(2S)-2-[[5-[3-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)propyl]thiophene-3-carbonyl]amino]pentanedioic acid has a molecular weight of 447.47 g/mol, XLogP of 1.12, 10 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-[3-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)propyl]thiophene-3-carbonyl]amino]pentanedioic acid is sourced from PubChem (CID 135567035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).