(2S)-2-[[5-[1-(2-methyl-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)-3-oxopropyl]thiophene-2-carbonyl]amino]pentanedioic acid

C20H20N4O7S — CID 139643320

IUPAC(2S)-2-[[5-[1-(2-methyl-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)-3-oxopropyl]thiophene-2-carbonyl]amino]pentanedioic acid
SMILESCc1nc2[nH]cc(C(CC=O)c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s3)c2c(=O)[nH]1
InChIInChI=1S/C20H20N4O7S/c1-9-22-17-16(19(29)23-9)11(8-21-17)10(6-7-25)13-3-4-14(32-13)18(28)24-12(20(30)31)2-5-15(26)27/h3-4,7-8,10,12H,2,5-6H2,1H3,(H,24,28)(H,26,27)(H,30,31)(H2,21,22,23,29)/t10?,12-/m0/s1
InChIKeyYTQMRRNXFXYZTI-KFJBMODSSA-N
MW460.47 g/mol
LogP1.39
Rot. Bonds10

About (2S)-2-[[5-[1-(2-methyl-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)-3-oxopropyl]thiophene-2-carbonyl]amino]pentanedioic acid

(2S)-2-[[5-[1-(2-methyl-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)-3-oxopropyl]thiophene-2-carbonyl]amino]pentanedioic acid (PubChem CID 139643320) has the molecular formula C20H20N4O7S and a molecular weight of 460.47 g/mol. Its IUPAC name is (2S)-2-[[5-[1-(2-methyl-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)-3-oxopropyl]thiophene-2-carbonyl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[5-[1-(2-methyl-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)-3-oxopropyl]thiophene-2-carbonyl]amino]pentanedioic acid
PubChem CID139643320
Molecular FormulaC20H20N4O7S
Molecular Weight460.47 g/mol
Exact Mass460.11
IUPAC Name(2S)-2-[[5-[1-(2-methyl-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)-3-oxopropyl]thiophene-2-carbonyl]amino]pentanedioic acid
SMILESCc1nc2[nH]cc(C(CC=O)c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s3)c2c(=O)[nH]1
InChIInChI=1S/C20H20N4O7S/c1-9-22-17-16(19(29)23-9)11(8-21-17)10(6-7-25)13-3-4-14(32-13)18(28)24-12(20(30)31)2-5-15(26)27/h3-4,7-8,10,12H,2,5-6H2,1H3,(H,24,28)(H,26,27)(H,30,31)(H2,21,22,23,29)/t10?,12-/m0/s1
InChIKeyYTQMRRNXFXYZTI-KFJBMODSSA-N
XLogP1.39
TPSA182.31 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.47
LogP ≤ 51.39
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S)-2-[[5-[1-(2-methyl-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)-3-oxopropyl]thiophene-2-carbonyl]amino]pentanedioic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-[1-(2-methyl-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)-3-oxopropyl]thiophene-2-carbonyl]amino]pentanedioic acid?
The IUPAC name of (2S)-2-[[5-[1-(2-methyl-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)-3-oxopropyl]thiophene-2-carbonyl]amino]pentanedioic acid (CID 139643320) is (2S)-2-[[5-[1-(2-methyl-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)-3-oxopropyl]thiophene-2-carbonyl]amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[5-[1-(2-methyl-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)-3-oxopropyl]thiophene-2-carbonyl]amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[5-[1-(2-methyl-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)-3-oxopropyl]thiophene-2-carbonyl]amino]pentanedioic acid is Cc1nc2[nH]cc(C(CC=O)c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s3)c2c(=O)[nH]1.
What is the InChIKey of (2S)-2-[[5-[1-(2-methyl-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)-3-oxopropyl]thiophene-2-carbonyl]amino]pentanedioic acid?
The InChIKey is YTQMRRNXFXYZTI-KFJBMODSSA-N. The full InChI is InChI=1S/C20H20N4O7S/c1-9-22-17-16(19(29)23-9)11(8-21-17)10(6-7-25)13-3-4-14(32-13)18(28)24-12(20(30)31)2-5-15(26)27/h3-4,7-8,10,12H,2,5-6H2,1H3,(H,24,28)(H,26,27)(H,30,31)(H2,21,22,23,29)/t10?,12-/m0/s1.
What are the key properties of (2S)-2-[[5-[1-(2-methyl-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)-3-oxopropyl]thiophene-2-carbonyl]amino]pentanedioic acid?
(2S)-2-[[5-[1-(2-methyl-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)-3-oxopropyl]thiophene-2-carbonyl]amino]pentanedioic acid has a molecular weight of 460.47 g/mol, XLogP of 1.39, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-[1-(2-methyl-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)-3-oxopropyl]thiophene-2-carbonyl]amino]pentanedioic acid is sourced from PubChem (CID 139643320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).