(2R)-2-[[4-[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl)methylamino]benzoyl]amino]-4-sulfinobutanoic acid

C19H24N6O6S — CID 136865384

About (2R)-2-[[4-[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl)methylamino]benzoyl]amino]-4-sulfinobutanoic acid

(2R)-2-[[4-[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl)methylamino]benzoyl]amino]-4-sulfinobutanoic acid (PubChem CID 136865384) has the molecular formula C19H24N6O6S and a molecular weight of 464.50 g/mol. Its IUPAC name is (2R)-2-[[4-[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl)methylamino]benzoyl]amino]-4-sulfinobutanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[[4-[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl)methylamino]benzoyl]amino]-4-sulfinobutanoic acid
• PubChem CID: 136865384
• Molecular Formula: C19H24N6O6S
• Molecular Weight: 464.50 g/mol
• Exact Mass: 464.15
• IUPAC Name: (2R)-2-[[4-[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl)methylamino]benzoyl]amino]-4-sulfinobutanoic acid
• SMILES: Nc1nc2c(c(=O)[nH]1)CC(CNc1ccc(C(=O)N[C@H](CCS(=O)O)C(=O)O)cc1)CN2
• InChI: InChI=1S/C19H24N6O6S/c20-19-24-15-13(17(27)25-19)7-10(9-22-15)8-21-12-3-1-11(2-4-12)16(26)23-14(18(28)29)5-6-32(30)31/h1-4,10,14,21H,5-9H2,(H,23,26)(H,28,29)(H,30,31)(H4,20,22,24,25,27)/t10?,14-/m1/s1
• InChIKey: NVDWOIYMTQZAIA-LNUXAPHWSA-N
• XLogP: -0.16
• TPSA: 199.53 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.50
LogP ≤ 5	-0.16
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl)methylamino]benzoyl]amino]-4-sulfinobutanoic acid?

The IUPAC name of (2R)-2-[[4-[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl)methylamino]benzoyl]amino]-4-sulfinobutanoic acid (CID 136865384) is (2R)-2-[[4-[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl)methylamino]benzoyl]amino]-4-sulfinobutanoic acid.

What is the SMILES notation for (2R)-2-[[4-[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl)methylamino]benzoyl]amino]-4-sulfinobutanoic acid?

The canonical SMILES for (2R)-2-[[4-[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl)methylamino]benzoyl]amino]-4-sulfinobutanoic acid is Nc1nc2c(c(=O)[nH]1)CC(CNc1ccc(C(=O)N[C@H](CCS(=O)O)C(=O)O)cc1)CN2.

What is the InChIKey of (2R)-2-[[4-[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl)methylamino]benzoyl]amino]-4-sulfinobutanoic acid?

The InChIKey is NVDWOIYMTQZAIA-LNUXAPHWSA-N. The full InChI is InChI=1S/C19H24N6O6S/c20-19-24-15-13(17(27)25-19)7-10(9-22-15)8-21-12-3-1-11(2-4-12)16(26)23-14(18(28)29)5-6-32(30)31/h1-4,10,14,21H,5-9H2,(H,23,26)(H,28,29)(H,30,31)(H4,20,22,24,25,27)/t10?,14-/m1/s1.

What are the key properties of (2R)-2-[[4-[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl)methylamino]benzoyl]amino]-4-sulfinobutanoic acid?

(2R)-2-[[4-[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl)methylamino]benzoyl]amino]-4-sulfinobutanoic acid has a molecular weight of 464.50 g/mol, XLogP of -0.16, 9 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[4-[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl)methylamino]benzoyl]amino]-4-sulfinobutanoic acid is sourced from PubChem (CID 136865384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).