(2R)-2-[(2-amino-4-oxo-3H-pteridine-7-carbonyl)amino]-3-(4-hydroxyphenyl)propanoic acid

C16H14N6O5 — CID 162647418

IUPAC(2R)-2-[(2-amino-4-oxo-3H-pteridine-7-carbonyl)amino]-3-(4-hydroxyphenyl)propanoic acid
SMILESNc1nc2nc(C(=O)N[C@H](Cc3ccc(O)cc3)C(=O)O)cnc2c(=O)[nH]1
InChIInChI=1S/C16H14N6O5/c17-16-21-12-11(14(25)22-16)18-6-10(19-12)13(24)20-9(15(26)27)5-7-1-3-8(23)4-2-7/h1-4,6,9,23H,5H2,(H,20,24)(H,26,27)(H3,17,19,21,22,25)/t9-/m1/s1
InChIKeyBYYDVPCOJAQWPZ-SECBINFHSA-N
MW370.33 g/mol
LogP-0.57
Rot. Bonds5

About (2R)-2-[(2-amino-4-oxo-3H-pteridine-7-carbonyl)amino]-3-(4-hydroxyphenyl)propanoic acid

(2R)-2-[(2-amino-4-oxo-3H-pteridine-7-carbonyl)amino]-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 162647418) has the molecular formula C16H14N6O5 and a molecular weight of 370.33 g/mol. Its IUPAC name is (2R)-2-[(2-amino-4-oxo-3H-pteridine-7-carbonyl)amino]-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

Compound Name(2R)-2-[(2-amino-4-oxo-3H-pteridine-7-carbonyl)amino]-3-(4-hydroxyphenyl)propanoic acid
PubChem CID162647418
Molecular FormulaC16H14N6O5
Molecular Weight370.33 g/mol
Exact Mass370.10
IUPAC Name(2R)-2-[(2-amino-4-oxo-3H-pteridine-7-carbonyl)amino]-3-(4-hydroxyphenyl)propanoic acid
SMILESNc1nc2nc(C(=O)N[C@H](Cc3ccc(O)cc3)C(=O)O)cnc2c(=O)[nH]1
InChIInChI=1S/C16H14N6O5/c17-16-21-12-11(14(25)22-16)18-6-10(19-12)13(24)20-9(15(26)27)5-7-1-3-8(23)4-2-7/h1-4,6,9,23H,5H2,(H,20,24)(H,26,27)(H3,17,19,21,22,25)/t9-/m1/s1
InChIKeyBYYDVPCOJAQWPZ-SECBINFHSA-N
XLogP-0.57
TPSA184.18 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.33
LogP ≤ 5-0.57
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2-amino-4-oxo-3H-pteridine-7-carbonyl)amino]-3-(4-hydroxyphenyl)propanoic acid?
The IUPAC name of (2R)-2-[(2-amino-4-oxo-3H-pteridine-7-carbonyl)amino]-3-(4-hydroxyphenyl)propanoic acid (CID 162647418) is (2R)-2-[(2-amino-4-oxo-3H-pteridine-7-carbonyl)amino]-3-(4-hydroxyphenyl)propanoic acid.
What is the SMILES notation for (2R)-2-[(2-amino-4-oxo-3H-pteridine-7-carbonyl)amino]-3-(4-hydroxyphenyl)propanoic acid?
The canonical SMILES for (2R)-2-[(2-amino-4-oxo-3H-pteridine-7-carbonyl)amino]-3-(4-hydroxyphenyl)propanoic acid is Nc1nc2nc(C(=O)N[C@H](Cc3ccc(O)cc3)C(=O)O)cnc2c(=O)[nH]1.
What is the InChIKey of (2R)-2-[(2-amino-4-oxo-3H-pteridine-7-carbonyl)amino]-3-(4-hydroxyphenyl)propanoic acid?
The InChIKey is BYYDVPCOJAQWPZ-SECBINFHSA-N. The full InChI is InChI=1S/C16H14N6O5/c17-16-21-12-11(14(25)22-16)18-6-10(19-12)13(24)20-9(15(26)27)5-7-1-3-8(23)4-2-7/h1-4,6,9,23H,5H2,(H,20,24)(H,26,27)(H3,17,19,21,22,25)/t9-/m1/s1.
What are the key properties of (2R)-2-[(2-amino-4-oxo-3H-pteridine-7-carbonyl)amino]-3-(4-hydroxyphenyl)propanoic acid?
(2R)-2-[(2-amino-4-oxo-3H-pteridine-7-carbonyl)amino]-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 370.33 g/mol, XLogP of -0.57, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2-amino-4-oxo-3H-pteridine-7-carbonyl)amino]-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 162647418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).