(1R)-3-[amino(hydroxy)methyl]-4-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylamino]cyclopent-3-ene-1-carboxylic acid

C15H22N3O8P — CID 156583309

About (1R)-3-[amino(hydroxy)methyl]-4-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylamino]cyclopent-3-ene-1-carboxylic acid

(1R)-3-[amino(hydroxy)methyl]-4-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylamino]cyclopent-3-ene-1-carboxylic acid (PubChem CID 156583309) has the molecular formula C15H22N3O8P and a molecular weight of 403.33 g/mol. Its IUPAC name is (1R)-3-[amino(hydroxy)methyl]-4-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylamino]cyclopent-3-ene-1-carboxylic acid.

Molecular Properties

• Compound Name: (1R)-3-[amino(hydroxy)methyl]-4-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylamino]cyclopent-3-ene-1-carboxylic acid
• PubChem CID: 156583309
• Molecular Formula: C15H22N3O8P
• Molecular Weight: 403.33 g/mol
• Exact Mass: 403.11
• IUPAC Name: (1R)-3-[amino(hydroxy)methyl]-4-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylamino]cyclopent-3-ene-1-carboxylic acid
• SMILES: Cc1ncc(COP(=O)(O)O)c(CNC2=C(C(N)O)C[C@@H](C(=O)O)C2)c1O
• InChI: InChI=1S/C15H22N3O8P/c1-7-13(19)11(9(4-17-7)6-26-27(23,24)25)5-18-12-3-8(15(21)22)2-10(12)14(16)20/h4,8,14,18-20H,2-3,5-6,16H2,1H3,(H,21,22)(H2,23,24,25)/t8-,14?/m1/s1
• InChIKey: RLTGFHGGTPKLDZ-ZSYIFEHUSA-N
• XLogP: -0.18
• TPSA: 195.46 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	403.33
LogP ≤ 5	-0.18
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R)-3-[amino(hydroxy)methyl]-4-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylamino]cyclopent-3-ene-1-carboxylic acid?

The IUPAC name of (1R)-3-[amino(hydroxy)methyl]-4-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylamino]cyclopent-3-ene-1-carboxylic acid (CID 156583309) is (1R)-3-[amino(hydroxy)methyl]-4-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylamino]cyclopent-3-ene-1-carboxylic acid.

What is the SMILES notation for (1R)-3-[amino(hydroxy)methyl]-4-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylamino]cyclopent-3-ene-1-carboxylic acid?

The canonical SMILES for (1R)-3-[amino(hydroxy)methyl]-4-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylamino]cyclopent-3-ene-1-carboxylic acid is Cc1ncc(COP(=O)(O)O)c(CNC2=C(C(N)O)C[C@@H](C(=O)O)C2)c1O.

What is the InChIKey of (1R)-3-[amino(hydroxy)methyl]-4-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylamino]cyclopent-3-ene-1-carboxylic acid?

The InChIKey is RLTGFHGGTPKLDZ-ZSYIFEHUSA-N. The full InChI is InChI=1S/C15H22N3O8P/c1-7-13(19)11(9(4-17-7)6-26-27(23,24)25)5-18-12-3-8(15(21)22)2-10(12)14(16)20/h4,8,14,18-20H,2-3,5-6,16H2,1H3,(H,21,22)(H2,23,24,25)/t8-,14?/m1/s1.

What are the key properties of (1R)-3-[amino(hydroxy)methyl]-4-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylamino]cyclopent-3-ene-1-carboxylic acid?

(1R)-3-[amino(hydroxy)methyl]-4-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylamino]cyclopent-3-ene-1-carboxylic acid has a molecular weight of 403.33 g/mol, XLogP of -0.18, 8 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-3-[amino(hydroxy)methyl]-4-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylamino]cyclopent-3-ene-1-carboxylic acid is sourced from PubChem (CID 156583309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).