(2S)-2-[[4-[(2-amino-6-methyl-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)sulfanyl]benzoyl]amino]pentanedioic acid

C19H19N5O6S — CID 135404992

IUPAC(2S)-2-[[4-[(2-amino-6-methyl-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)sulfanyl]benzoyl]amino]pentanedioic acid
SMILESCc1[nH]c2nc(N)[nH]c(=O)c2c1Sc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIInChI=1S/C19H19N5O6S/c1-8-14(13-15(21-8)23-19(20)24-17(13)28)31-10-4-2-9(3-5-10)16(27)22-11(18(29)30)6-7-12(25)26/h2-5,11H,6-7H2,1H3,(H,22,27)(H,25,26)(H,29,30)(H4,20,21,23,24,28)/t11-/m0/s1
InChIKeyDSIACOJIIGFHHZ-NSHDSACASA-N
MW445.46 g/mol
LogP1.34
Rot. Bonds8

About (2S)-2-[[4-[(2-amino-6-methyl-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)sulfanyl]benzoyl]amino]pentanedioic acid

(2S)-2-[[4-[(2-amino-6-methyl-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)sulfanyl]benzoyl]amino]pentanedioic acid (PubChem CID 135404992) has the molecular formula C19H19N5O6S and a molecular weight of 445.46 g/mol. Its IUPAC name is (2S)-2-[[4-[(2-amino-6-methyl-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)sulfanyl]benzoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[(2-amino-6-methyl-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)sulfanyl]benzoyl]amino]pentanedioic acid
PubChem CID135404992
Molecular FormulaC19H19N5O6S
Molecular Weight445.46 g/mol
Exact Mass445.11
IUPAC Name(2S)-2-[[4-[(2-amino-6-methyl-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)sulfanyl]benzoyl]amino]pentanedioic acid
SMILESCc1[nH]c2nc(N)[nH]c(=O)c2c1Sc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIInChI=1S/C19H19N5O6S/c1-8-14(13-15(21-8)23-19(20)24-17(13)28)31-10-4-2-9(3-5-10)16(27)22-11(18(29)30)6-7-12(25)26/h2-5,11H,6-7H2,1H3,(H,22,27)(H,25,26)(H,29,30)(H4,20,21,23,24,28)/t11-/m0/s1
InChIKeyDSIACOJIIGFHHZ-NSHDSACASA-N
XLogP1.34
TPSA191.26 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.46
LogP ≤ 51.34
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
Antifolate C2
CID 135567035
N-(4-{[2-(2-Amino-4-Oxo-4,7-Dihydro-3h-Pyrrolo[2,3-D]pyrimidin-6-Yl)ethyl]amino}benzene-1-Carbonyl)-L-Glutamic Acid
CID 135567163
(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
FR|A-IN-1
CID 137146276
(2S)-2-[[4-[3-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)propylsulfanyl]benzoyl]amino]pentanedioic acid
CID 137146278

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[(2-amino-6-methyl-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)sulfanyl]benzoyl]amino]pentanedioic acid?
The IUPAC name of (2S)-2-[[4-[(2-amino-6-methyl-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)sulfanyl]benzoyl]amino]pentanedioic acid (CID 135404992) is (2S)-2-[[4-[(2-amino-6-methyl-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)sulfanyl]benzoyl]amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[4-[(2-amino-6-methyl-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)sulfanyl]benzoyl]amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[4-[(2-amino-6-methyl-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)sulfanyl]benzoyl]amino]pentanedioic acid is Cc1[nH]c2nc(N)[nH]c(=O)c2c1Sc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[[4-[(2-amino-6-methyl-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)sulfanyl]benzoyl]amino]pentanedioic acid?
The InChIKey is DSIACOJIIGFHHZ-NSHDSACASA-N. The full InChI is InChI=1S/C19H19N5O6S/c1-8-14(13-15(21-8)23-19(20)24-17(13)28)31-10-4-2-9(3-5-10)16(27)22-11(18(29)30)6-7-12(25)26/h2-5,11H,6-7H2,1H3,(H,22,27)(H,25,26)(H,29,30)(H4,20,21,23,24,28)/t11-/m0/s1.
What are the key properties of (2S)-2-[[4-[(2-amino-6-methyl-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)sulfanyl]benzoyl]amino]pentanedioic acid?
(2S)-2-[[4-[(2-amino-6-methyl-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)sulfanyl]benzoyl]amino]pentanedioic acid has a molecular weight of 445.46 g/mol, XLogP of 1.34, 8 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[(2-amino-6-methyl-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)sulfanyl]benzoyl]amino]pentanedioic acid is sourced from PubChem (CID 135404992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).