4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methylamino]-4-oxobutane-1-sulfonic acid

C11H15N5O5S — CID 138530219

IUPAC4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methylamino]-4-oxobutane-1-sulfonic acid
SMILESNc1nc2[nH]cc(CNC(=O)CCCS(=O)(=O)O)c2c(=O)[nH]1
InChIInChI=1S/C11H15N5O5S/c12-11-15-9-8(10(18)16-11)6(5-14-9)4-13-7(17)2-1-3-22(19,20)21/h5H,1-4H2,(H,13,17)(H,19,20,21)(H4,12,14,15,16,18)
InChIKeyNSLXNHMYBJYXQR-UHFFFAOYSA-N
MW329.34 g/mol
LogP-0.88
Rot. Bonds6

About 4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methylamino]-4-oxobutane-1-sulfonic acid

4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methylamino]-4-oxobutane-1-sulfonic acid (PubChem CID 138530219) has the molecular formula C11H15N5O5S and a molecular weight of 329.34 g/mol. Its IUPAC name is 4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methylamino]-4-oxobutane-1-sulfonic acid.

Molecular Properties

Compound Name4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methylamino]-4-oxobutane-1-sulfonic acid
PubChem CID138530219
Molecular FormulaC11H15N5O5S
Molecular Weight329.34 g/mol
Exact Mass329.08
IUPAC Name4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methylamino]-4-oxobutane-1-sulfonic acid
SMILESNc1nc2[nH]cc(CNC(=O)CCCS(=O)(=O)O)c2c(=O)[nH]1
InChIInChI=1S/C11H15N5O5S/c12-11-15-9-8(10(18)16-11)6(5-14-9)4-13-7(17)2-1-3-22(19,20)21/h5H,1-4H2,(H,13,17)(H,19,20,21)(H4,12,14,15,16,18)
InChIKeyNSLXNHMYBJYXQR-UHFFFAOYSA-N
XLogP-0.88
TPSA171.03 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.34
LogP ≤ 5-0.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-amino-5-[(iodoamino)methyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
CID 137316542
2-amino-5-(aminomethyl)-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
CID 135398563
2-amino-5-(butylaminomethyl)-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
CID 137066531
2-amino-5-benzyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
CID 142732162
(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl-(3-oxo-3-phenylpropyl)azanium
CID 169060181
2-amino-5-(aminomethyl)-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one;cyclopent-3-ene-1,2-diol
CID 153340006
2-amino-5-methyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one;hydrochloride
CID 165438335
4-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]pentanoic acid
CID 135981108
(2S)-2-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]pentanedioic acid
CID 135410875
(2S)-2-[[(4S)-4-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 135877968
2-[[4-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 171369709
2-[(2-methyl-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methylamino]acetic acid
CID 161198368

Frequently Asked Questions

What is the IUPAC name of 4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methylamino]-4-oxobutane-1-sulfonic acid?
The IUPAC name of 4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methylamino]-4-oxobutane-1-sulfonic acid (CID 138530219) is 4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methylamino]-4-oxobutane-1-sulfonic acid.
What is the SMILES notation for 4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methylamino]-4-oxobutane-1-sulfonic acid?
The canonical SMILES for 4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methylamino]-4-oxobutane-1-sulfonic acid is Nc1nc2[nH]cc(CNC(=O)CCCS(=O)(=O)O)c2c(=O)[nH]1.
What is the InChIKey of 4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methylamino]-4-oxobutane-1-sulfonic acid?
The InChIKey is NSLXNHMYBJYXQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N5O5S/c12-11-15-9-8(10(18)16-11)6(5-14-9)4-13-7(17)2-1-3-22(19,20)21/h5H,1-4H2,(H,13,17)(H,19,20,21)(H4,12,14,15,16,18).
What are the key properties of 4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methylamino]-4-oxobutane-1-sulfonic acid?
4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methylamino]-4-oxobutane-1-sulfonic acid has a molecular weight of 329.34 g/mol, XLogP of -0.88, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methylamino]-4-oxobutane-1-sulfonic acid is sourced from PubChem (CID 138530219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).