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

C20H21N5O6 — CID 135749904

IUPAC(2S)-2-[[4-[(2-amino-6-methyl-4-oxo-3H-pyrrolo[3,2-d]pyrimidin-5-yl)methyl]benzoyl]amino]pentanedioic acid
SMILESCc1cc2nc(N)[nH]c(=O)c2n1Cc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIInChI=1S/C20H21N5O6/c1-10-8-14-16(18(29)24-20(21)23-14)25(10)9-11-2-4-12(5-3-11)17(28)22-13(19(30)31)6-7-15(26)27/h2-5,8,13H,6-7,9H2,1H3,(H,22,28)(H,26,27)(H,30,31)(H3,21,23,24,29)/t13-/m0/s1
InChIKeyMQXAYLIDIPHGSK-ZDUSSCGKSA-N
MW427.42 g/mol
LogP0.71
Rot. Bonds8

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

(2S)-2-[[4-[(2-amino-6-methyl-4-oxo-3H-pyrrolo[3,2-d]pyrimidin-5-yl)methyl]benzoyl]amino]pentanedioic acid (PubChem CID 135749904) has the molecular formula C20H21N5O6 and a molecular weight of 427.42 g/mol. Its IUPAC name is (2S)-2-[[4-[(2-amino-6-methyl-4-oxo-3H-pyrrolo[3,2-d]pyrimidin-5-yl)methyl]benzoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[(2-amino-6-methyl-4-oxo-3H-pyrrolo[3,2-d]pyrimidin-5-yl)methyl]benzoyl]amino]pentanedioic acid
PubChem CID135749904
Molecular FormulaC20H21N5O6
Molecular Weight427.42 g/mol
Exact Mass427.15
IUPAC Name(2S)-2-[[4-[(2-amino-6-methyl-4-oxo-3H-pyrrolo[3,2-d]pyrimidin-5-yl)methyl]benzoyl]amino]pentanedioic acid
SMILESCc1cc2nc(N)[nH]c(=O)c2n1Cc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIInChI=1S/C20H21N5O6/c1-10-8-14-16(18(29)24-20(21)23-14)25(10)9-11-2-4-12(5-3-11)17(28)22-13(19(30)31)6-7-15(26)27/h2-5,8,13H,6-7,9H2,1H3,(H,22,28)(H,26,27)(H,30,31)(H3,21,23,24,29)/t13-/m0/s1
InChIKeyMQXAYLIDIPHGSK-ZDUSSCGKSA-N
XLogP0.71
TPSA180.40 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.42
LogP ≤ 50.71
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[(2-amino-6-methyl-4-oxo-3H-pyrrolo[3,2-d]pyrimidin-5-yl)methyl]benzoyl]amino]pentanedioic acid?
The IUPAC name of (2S)-2-[[4-[(2-amino-6-methyl-4-oxo-3H-pyrrolo[3,2-d]pyrimidin-5-yl)methyl]benzoyl]amino]pentanedioic acid (CID 135749904) is (2S)-2-[[4-[(2-amino-6-methyl-4-oxo-3H-pyrrolo[3,2-d]pyrimidin-5-yl)methyl]benzoyl]amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[4-[(2-amino-6-methyl-4-oxo-3H-pyrrolo[3,2-d]pyrimidin-5-yl)methyl]benzoyl]amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[4-[(2-amino-6-methyl-4-oxo-3H-pyrrolo[3,2-d]pyrimidin-5-yl)methyl]benzoyl]amino]pentanedioic acid is Cc1cc2nc(N)[nH]c(=O)c2n1Cc1ccc(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-3H-pyrrolo[3,2-d]pyrimidin-5-yl)methyl]benzoyl]amino]pentanedioic acid?
The InChIKey is MQXAYLIDIPHGSK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H21N5O6/c1-10-8-14-16(18(29)24-20(21)23-14)25(10)9-11-2-4-12(5-3-11)17(28)22-13(19(30)31)6-7-15(26)27/h2-5,8,13H,6-7,9H2,1H3,(H,22,28)(H,26,27)(H,30,31)(H3,21,23,24,29)/t13-/m0/s1.
What are the key properties of (2S)-2-[[4-[(2-amino-6-methyl-4-oxo-3H-pyrrolo[3,2-d]pyrimidin-5-yl)methyl]benzoyl]amino]pentanedioic acid?
(2S)-2-[[4-[(2-amino-6-methyl-4-oxo-3H-pyrrolo[3,2-d]pyrimidin-5-yl)methyl]benzoyl]amino]pentanedioic acid has a molecular weight of 427.42 g/mol, XLogP of 0.71, 8 rotatable bonds, 5 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-3H-pyrrolo[3,2-d]pyrimidin-5-yl)methyl]benzoyl]amino]pentanedioic acid is sourced from PubChem (CID 135749904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).