azane;(2S)-2-[[1-[(2,4-diaminopteridin-6-yl)methyl]indole-5-carbonyl]amino]-4-sulfobutanoic acid

C20H23N9O6S — CID 173242482

IUPACazane;(2S)-2-[[1-[(2,4-diaminopteridin-6-yl)methyl]indole-5-carbonyl]amino]-4-sulfobutanoic acid
SMILESN.Nc1nc(N)c2nc(Cn3ccc4cc(C(=O)N[C@@H](CCS(=O)(=O)O)C(=O)O)ccc43)cnc2n1
InChIInChI=1S/C20H20N8O6S.H3N/c21-16-15-17(27-20(22)26-16)23-8-12(24-15)9-28-5-3-10-7-11(1-2-14(10)28)18(29)25-13(19(30)31)4-6-35(32,33)34;/h1-3,5,7-8,13H,4,6,9H2,(H,25,29)(H,30,31)(H,32,33,34)(H4,21,22,23,26,27);1H3/t13-;/m0./s1
InChIKeyXXVJUSSRBBEGJP-ZOWNYOTGSA-N
MW517.53 g/mol
LogP0.21
Rot. Bonds8

About azane;(2S)-2-[[1-[(2,4-diaminopteridin-6-yl)methyl]indole-5-carbonyl]amino]-4-sulfobutanoic acid

azane;(2S)-2-[[1-[(2,4-diaminopteridin-6-yl)methyl]indole-5-carbonyl]amino]-4-sulfobutanoic acid (PubChem CID 173242482) has the molecular formula C20H23N9O6S and a molecular weight of 517.53 g/mol. Its IUPAC name is azane;(2S)-2-[[1-[(2,4-diaminopteridin-6-yl)methyl]indole-5-carbonyl]amino]-4-sulfobutanoic acid.

Molecular Properties

Compound Nameazane;(2S)-2-[[1-[(2,4-diaminopteridin-6-yl)methyl]indole-5-carbonyl]amino]-4-sulfobutanoic acid
PubChem CID173242482
Molecular FormulaC20H23N9O6S
Molecular Weight517.53 g/mol
Exact Mass517.15
IUPAC Nameazane;(2S)-2-[[1-[(2,4-diaminopteridin-6-yl)methyl]indole-5-carbonyl]amino]-4-sulfobutanoic acid
SMILESN.Nc1nc(N)c2nc(Cn3ccc4cc(C(=O)N[C@@H](CCS(=O)(=O)O)C(=O)O)ccc43)cnc2n1
InChIInChI=1S/C20H20N8O6S.H3N/c21-16-15-17(27-20(22)26-16)23-8-12(24-15)9-28-5-3-10-7-11(1-2-14(10)28)18(29)25-13(19(30)31)4-6-35(32,33)34;/h1-3,5,7-8,13H,4,6,9H2,(H,25,29)(H,30,31)(H,32,33,34)(H4,21,22,23,26,27);1H3/t13-;/m0./s1
InChIKeyXXVJUSSRBBEGJP-ZOWNYOTGSA-N
XLogP0.21
TPSA264.30 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500517.53
LogP ≤ 50.21
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-4-[[(3S)-3-carboxy-3-[[1-[(2,4-diaminopteridin-6-yl)methyl]-2,3-dihydroindole-5-carbonyl]amino]propyl]disulfanyl]butanoic acid
CID 159648572
(4S)-2-anilino-4-[[1-[(2,4-diaminopteridin-6-yl)methyl]-2,3-dihydroindole-5-carbonyl]amino]pentanedioic acid
CID 67612742
2-[[4-[(2,4-diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]hexanedioic acid
CID 20730824
2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;hydrochloride
CID 156540274
2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid;hydrochloride
CID 18185873
(2S)-2-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]pentanedioic acid
CID 102388123
(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]hexanoic acid
CID 166938167
carbamic acid;(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid
CID 90220552
carbamic acid;2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid
CID 90220553
2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]-6-methyl-5-oxoheptanoic acid
CID 164762804
2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-(ethylamino)-5-oxopentanoic acid
CID 58019692
(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]butanoyl]amino]pentanedioic acid
CID 102026477

Frequently Asked Questions

What is the IUPAC name of azane;(2S)-2-[[1-[(2,4-diaminopteridin-6-yl)methyl]indole-5-carbonyl]amino]-4-sulfobutanoic acid?
The IUPAC name of azane;(2S)-2-[[1-[(2,4-diaminopteridin-6-yl)methyl]indole-5-carbonyl]amino]-4-sulfobutanoic acid (CID 173242482) is azane;(2S)-2-[[1-[(2,4-diaminopteridin-6-yl)methyl]indole-5-carbonyl]amino]-4-sulfobutanoic acid.
What is the SMILES notation for azane;(2S)-2-[[1-[(2,4-diaminopteridin-6-yl)methyl]indole-5-carbonyl]amino]-4-sulfobutanoic acid?
The canonical SMILES for azane;(2S)-2-[[1-[(2,4-diaminopteridin-6-yl)methyl]indole-5-carbonyl]amino]-4-sulfobutanoic acid is N.Nc1nc(N)c2nc(Cn3ccc4cc(C(=O)N[C@@H](CCS(=O)(=O)O)C(=O)O)ccc43)cnc2n1.
What is the InChIKey of azane;(2S)-2-[[1-[(2,4-diaminopteridin-6-yl)methyl]indole-5-carbonyl]amino]-4-sulfobutanoic acid?
The InChIKey is XXVJUSSRBBEGJP-ZOWNYOTGSA-N. The full InChI is InChI=1S/C20H20N8O6S.H3N/c21-16-15-17(27-20(22)26-16)23-8-12(24-15)9-28-5-3-10-7-11(1-2-14(10)28)18(29)25-13(19(30)31)4-6-35(32,33)34;/h1-3,5,7-8,13H,4,6,9H2,(H,25,29)(H,30,31)(H,32,33,34)(H4,21,22,23,26,27);1H3/t13-;/m0./s1.
What are the key properties of azane;(2S)-2-[[1-[(2,4-diaminopteridin-6-yl)methyl]indole-5-carbonyl]amino]-4-sulfobutanoic acid?
azane;(2S)-2-[[1-[(2,4-diaminopteridin-6-yl)methyl]indole-5-carbonyl]amino]-4-sulfobutanoic acid has a molecular weight of 517.53 g/mol, XLogP of 0.21, 8 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for azane;(2S)-2-[[1-[(2,4-diaminopteridin-6-yl)methyl]indole-5-carbonyl]amino]-4-sulfobutanoic acid is sourced from PubChem (CID 173242482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).