(2S)-2-[amino-[4-[amino-[[2-(diaminoamino)-4-oxo-3H-pteridin-6-yl]methyl]amino]benzoyl]amino]-4-methylidenepentanedioic acid

C20H23N11O6 — CID 155664411

IUPAC(2S)-2-[amino-[4-[amino-[[2-(diaminoamino)-4-oxo-3H-pteridin-6-yl]methyl]amino]benzoyl]amino]-4-methylidenepentanedioic acid
SMILESC=C(C[C@@H](C(=O)O)N(N)C(=O)c1ccc(N(N)Cc2cnc3nc(N(N)N)[nH]c(=O)c3n2)cc1)C(=O)O
InChIInChI=1S/C20H23N11O6/c1-9(18(34)35)6-13(19(36)37)30(22)17(33)10-2-4-12(5-3-10)29(21)8-11-7-25-15-14(26-11)16(32)28-20(27-15)31(23)24/h2-5,7,13H,1,6,8,21-24H2,(H,34,35)(H,36,37)(H,25,27,28,32)/t13-/m0/s1
InChIKeyDKWYJAXBSKWSLK-ZDUSSCGKSA-N
MW513.48 g/mol
LogP-2.05
Rot. Bonds10

About (2S)-2-[amino-[4-[amino-[[2-(diaminoamino)-4-oxo-3H-pteridin-6-yl]methyl]amino]benzoyl]amino]-4-methylidenepentanedioic acid

(2S)-2-[amino-[4-[amino-[[2-(diaminoamino)-4-oxo-3H-pteridin-6-yl]methyl]amino]benzoyl]amino]-4-methylidenepentanedioic acid (PubChem CID 155664411) has the molecular formula C20H23N11O6 and a molecular weight of 513.48 g/mol. Its IUPAC name is (2S)-2-[amino-[4-[amino-[[2-(diaminoamino)-4-oxo-3H-pteridin-6-yl]methyl]amino]benzoyl]amino]-4-methylidenepentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[amino-[4-[amino-[[2-(diaminoamino)-4-oxo-3H-pteridin-6-yl]methyl]amino]benzoyl]amino]-4-methylidenepentanedioic acid
PubChem CID155664411
Molecular FormulaC20H23N11O6
Molecular Weight513.48 g/mol
Exact Mass513.18
IUPAC Name(2S)-2-[amino-[4-[amino-[[2-(diaminoamino)-4-oxo-3H-pteridin-6-yl]methyl]amino]benzoyl]amino]-4-methylidenepentanedioic acid
SMILESC=C(C[C@@H](C(=O)O)N(N)C(=O)c1ccc(N(N)Cc2cnc3nc(N(N)N)[nH]c(=O)c3n2)cc1)C(=O)O
InChIInChI=1S/C20H23N11O6/c1-9(18(34)35)6-13(19(36)37)30(22)17(33)10-2-4-12(5-3-10)29(21)8-11-7-25-15-14(26-11)16(32)28-20(27-15)31(23)24/h2-5,7,13H,1,6,8,21-24H2,(H,34,35)(H,36,37)(H,25,27,28,32)/t13-/m0/s1
InChIKeyDKWYJAXBSKWSLK-ZDUSSCGKSA-N
XLogP-2.05
TPSA277.00 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500513.48
LogP ≤ 5-2.05
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[amino-[4-[amino-[[2-(diaminoamino)-4-oxo-3H-pteridin-6-yl]methyl]amino]benzoyl]amino]-4-methylidenepentanedioic acid?
The IUPAC name of (2S)-2-[amino-[4-[amino-[[2-(diaminoamino)-4-oxo-3H-pteridin-6-yl]methyl]amino]benzoyl]amino]-4-methylidenepentanedioic acid (CID 155664411) is (2S)-2-[amino-[4-[amino-[[2-(diaminoamino)-4-oxo-3H-pteridin-6-yl]methyl]amino]benzoyl]amino]-4-methylidenepentanedioic acid.
What is the SMILES notation for (2S)-2-[amino-[4-[amino-[[2-(diaminoamino)-4-oxo-3H-pteridin-6-yl]methyl]amino]benzoyl]amino]-4-methylidenepentanedioic acid?
The canonical SMILES for (2S)-2-[amino-[4-[amino-[[2-(diaminoamino)-4-oxo-3H-pteridin-6-yl]methyl]amino]benzoyl]amino]-4-methylidenepentanedioic acid is C=C(C[C@@H](C(=O)O)N(N)C(=O)c1ccc(N(N)Cc2cnc3nc(N(N)N)[nH]c(=O)c3n2)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[amino-[4-[amino-[[2-(diaminoamino)-4-oxo-3H-pteridin-6-yl]methyl]amino]benzoyl]amino]-4-methylidenepentanedioic acid?
The InChIKey is DKWYJAXBSKWSLK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H23N11O6/c1-9(18(34)35)6-13(19(36)37)30(22)17(33)10-2-4-12(5-3-10)29(21)8-11-7-25-15-14(26-11)16(32)28-20(27-15)31(23)24/h2-5,7,13H,1,6,8,21-24H2,(H,34,35)(H,36,37)(H,25,27,28,32)/t13-/m0/s1.
What are the key properties of (2S)-2-[amino-[4-[amino-[[2-(diaminoamino)-4-oxo-3H-pteridin-6-yl]methyl]amino]benzoyl]amino]-4-methylidenepentanedioic acid?
(2S)-2-[amino-[4-[amino-[[2-(diaminoamino)-4-oxo-3H-pteridin-6-yl]methyl]amino]benzoyl]amino]-4-methylidenepentanedioic acid has a molecular weight of 513.48 g/mol, XLogP of -2.05, 10 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[amino-[4-[amino-[[2-(diaminoamino)-4-oxo-3H-pteridin-6-yl]methyl]amino]benzoyl]amino]-4-methylidenepentanedioic acid is sourced from PubChem (CID 155664411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).