disodium;(2S)-2-[[4-[2-(2-amino-4-oxo-3,7a-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]pentanedioate

C20H19N5Na2O6 — CID 171360034

IUPACdisodium;(2S)-2-[[4-[2-(2-amino-4-oxo-3,7a-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]pentanedioate
SMILESNC1=NC2N=CC(CCc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)=C2C(=O)N1.[Na+].[Na+]
InChIInChI=1S/C20H21N5O6.2Na/c21-20-24-16-15(18(29)25-20)12(9-22-16)6-3-10-1-4-11(5-2-10)17(28)23-13(19(30)31)7-8-14(26)27;;/h1-2,4-5,9,13,16H,3,6-8H2,(H,23,28)(H,26,27)(H,30,31)(H3,21,24,25,29);;/q;2*+1/p-2/t13-,16?;;/m0../s1
InChIKeyDBXMNIFZUYIUQT-NTPIMDOXSA-L
MW471.38 g/mol
LogP-8.84
Rot. Bonds9

About disodium;(2S)-2-[[4-[2-(2-amino-4-oxo-3,7a-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]pentanedioate

disodium;(2S)-2-[[4-[2-(2-amino-4-oxo-3,7a-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]pentanedioate (PubChem CID 171360034) has the molecular formula C20H19N5Na2O6 and a molecular weight of 471.38 g/mol. Its IUPAC name is disodium;(2S)-2-[[4-[2-(2-amino-4-oxo-3,7a-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]pentanedioate.

Molecular Properties

Compound Namedisodium;(2S)-2-[[4-[2-(2-amino-4-oxo-3,7a-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]pentanedioate
PubChem CID171360034
Molecular FormulaC20H19N5Na2O6
Molecular Weight471.38 g/mol
Exact Mass471.11
IUPAC Namedisodium;(2S)-2-[[4-[2-(2-amino-4-oxo-3,7a-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]pentanedioate
SMILESNC1=NC2N=CC(CCc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)=C2C(=O)N1.[Na+].[Na+]
InChIInChI=1S/C20H21N5O6.2Na/c21-20-24-16-15(18(29)25-20)12(9-22-16)6-3-10-1-4-11(5-2-10)17(28)23-13(19(30)31)7-8-14(26)27;;/h1-2,4-5,9,13,16H,3,6-8H2,(H,23,28)(H,26,27)(H,30,31)(H3,21,24,25,29);;/q;2*+1/p-2/t13-,16?;;/m0../s1
InChIKeyDBXMNIFZUYIUQT-NTPIMDOXSA-L
XLogP-8.84
TPSA189.20 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.38
LogP ≤ 5-8.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

(2S)-2-[[4-[2-(2-amino-4-oxo-3,7a-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-4-(5H-tetrazol-5-yl)butanoic acid
CID 23585924
sodium;(2S)-2-[(4-aminobenzoyl)amino]pentanedioate;hydron
CID 86278232
calcium (2S)-2-[[4-[[(6S)-2-amino-5-methyl-4-oxo-3,4a,6,7-tetrahydropteridin-6-yl]methylamino]benzoyl]amino]pentanedioate
CID 146674858
calcium;(2S)-2-[[4-[(2-amino-5-formyl-4-oxo-3,4a,6,7-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]pentanedioate;hydrate
CID 171360707
disodium;(2R)-2-[[4-[(2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]pentanedioate
CID 172897864
bis((2S)-2-[(4-aminobenzoyl)amino]-5-hydroxy-5-oxopentanoate);tin(2+)
CID 70358108
(2R)-5-amino-2-[(4-fluorobenzoyl)amino]-5-oxopentanoate
CID 2369526
(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-8-ium-6-yl)methylamino]benzoyl]amino]pentanedioate
CID 137061590
(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioate;platinum(2+)
CID 172831641
calcium (2S)-2-[[4-[(2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl)methylamino]benzoyl]amino](1,2,3,4,5-13C5)pentanedioate
CID 136961198
(2S)-2-[[4-[4-(2,4-diamino-5-fluoro-6-oxo-1,4-dihydropyrimidin-5-yl)-3-fluorobutyl]benzoyl]amino]pentanedioic acid
CID 67828467
2-[[4-[2-(2-amino-4-oxo-3,4a-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]pentanedioic acid
CID 136955165

Frequently Asked Questions

What is the IUPAC name of disodium;(2S)-2-[[4-[2-(2-amino-4-oxo-3,7a-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]pentanedioate?
The IUPAC name of disodium;(2S)-2-[[4-[2-(2-amino-4-oxo-3,7a-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]pentanedioate (CID 171360034) is disodium;(2S)-2-[[4-[2-(2-amino-4-oxo-3,7a-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]pentanedioate.
What is the SMILES notation for disodium;(2S)-2-[[4-[2-(2-amino-4-oxo-3,7a-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]pentanedioate?
The canonical SMILES for disodium;(2S)-2-[[4-[2-(2-amino-4-oxo-3,7a-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]pentanedioate is NC1=NC2N=CC(CCc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)=C2C(=O)N1.[Na+].[Na+].
What is the InChIKey of disodium;(2S)-2-[[4-[2-(2-amino-4-oxo-3,7a-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]pentanedioate?
The InChIKey is DBXMNIFZUYIUQT-NTPIMDOXSA-L. The full InChI is InChI=1S/C20H21N5O6.2Na/c21-20-24-16-15(18(29)25-20)12(9-22-16)6-3-10-1-4-11(5-2-10)17(28)23-13(19(30)31)7-8-14(26)27;;/h1-2,4-5,9,13,16H,3,6-8H2,(H,23,28)(H,26,27)(H,30,31)(H3,21,24,25,29);;/q;2*+1/p-2/t13-,16?;;/m0../s1.
What are the key properties of disodium;(2S)-2-[[4-[2-(2-amino-4-oxo-3,7a-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]pentanedioate?
disodium;(2S)-2-[[4-[2-(2-amino-4-oxo-3,7a-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]pentanedioate has a molecular weight of 471.38 g/mol, XLogP of -8.84, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;(2S)-2-[[4-[2-(2-amino-4-oxo-3,7a-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]pentanedioate is sourced from PubChem (CID 171360034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).