3-[[4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzoyl]amino]-4-(carboxymethyl)benzoic acid

C23H19N5O6 — CID 139207792

IUPAC3-[[4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzoyl]amino]-4-(carboxymethyl)benzoic acid
SMILESNc1nc2[nH]cc(Cc3ccc(C(=O)Nc4cc(C(=O)O)ccc4CC(=O)O)cc3)c2c(=O)[nH]1
InChIInChI=1S/C23H19N5O6/c24-23-27-19-18(21(32)28-23)15(10-25-19)7-11-1-3-12(4-2-11)20(31)26-16-8-14(22(33)34)6-5-13(16)9-17(29)30/h1-6,8,10H,7,9H2,(H,26,31)(H,29,30)(H,33,34)(H4,24,25,27,28,32)
InChIKeyFDEJWGPULAIBRF-UHFFFAOYSA-N
MW461.43 g/mol
LogP2.00
Rot. Bonds7

About 3-[[4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzoyl]amino]-4-(carboxymethyl)benzoic acid

3-[[4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzoyl]amino]-4-(carboxymethyl)benzoic acid (PubChem CID 139207792) has the molecular formula C23H19N5O6 and a molecular weight of 461.43 g/mol. Its IUPAC name is 3-[[4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzoyl]amino]-4-(carboxymethyl)benzoic acid.

Molecular Properties

Compound Name3-[[4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzoyl]amino]-4-(carboxymethyl)benzoic acid
PubChem CID139207792
Molecular FormulaC23H19N5O6
Molecular Weight461.43 g/mol
Exact Mass461.13
IUPAC Name3-[[4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzoyl]amino]-4-(carboxymethyl)benzoic acid
SMILESNc1nc2[nH]cc(Cc3ccc(C(=O)Nc4cc(C(=O)O)ccc4CC(=O)O)cc3)c2c(=O)[nH]1
InChIInChI=1S/C23H19N5O6/c24-23-27-19-18(21(32)28-23)15(10-25-19)7-11-1-3-12(4-2-11)20(31)26-16-8-14(22(33)34)6-5-13(16)9-17(29)30/h1-6,8,10H,7,9H2,(H,26,31)(H,29,30)(H,33,34)(H4,24,25,27,28,32)
InChIKeyFDEJWGPULAIBRF-UHFFFAOYSA-N
XLogP2.00
TPSA191.26 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.43
LogP ≤ 52.00
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzoyl]amino]-4-(carboxymethyl)benzoic acid?
The IUPAC name of 3-[[4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzoyl]amino]-4-(carboxymethyl)benzoic acid (CID 139207792) is 3-[[4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzoyl]amino]-4-(carboxymethyl)benzoic acid.
What is the SMILES notation for 3-[[4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzoyl]amino]-4-(carboxymethyl)benzoic acid?
The canonical SMILES for 3-[[4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzoyl]amino]-4-(carboxymethyl)benzoic acid is Nc1nc2[nH]cc(Cc3ccc(C(=O)Nc4cc(C(=O)O)ccc4CC(=O)O)cc3)c2c(=O)[nH]1.
What is the InChIKey of 3-[[4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzoyl]amino]-4-(carboxymethyl)benzoic acid?
The InChIKey is FDEJWGPULAIBRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N5O6/c24-23-27-19-18(21(32)28-23)15(10-25-19)7-11-1-3-12(4-2-11)20(31)26-16-8-14(22(33)34)6-5-13(16)9-17(29)30/h1-6,8,10H,7,9H2,(H,26,31)(H,29,30)(H,33,34)(H4,24,25,27,28,32).
What are the key properties of 3-[[4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzoyl]amino]-4-(carboxymethyl)benzoic acid?
3-[[4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzoyl]amino]-4-(carboxymethyl)benzoic acid has a molecular weight of 461.43 g/mol, XLogP of 2.00, 7 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzoyl]amino]-4-(carboxymethyl)benzoic acid is sourced from PubChem (CID 139207792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).