4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(icosoxymethyl)oxolan-2-yl]pyrimidin-2-one;hydrochloride

C29H54ClN3O5 — CID 22792056

About 4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(icosoxymethyl)oxolan-2-yl]pyrimidin-2-one;hydrochloride

4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(icosoxymethyl)oxolan-2-yl]pyrimidin-2-one;hydrochloride (PubChem CID 22792056) has the molecular formula C29H54ClN3O5 and a molecular weight of 560.22 g/mol. Its IUPAC name is 4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(icosoxymethyl)oxolan-2-yl]pyrimidin-2-one;hydrochloride.

Molecular Properties

• Compound Name: 4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(icosoxymethyl)oxolan-2-yl]pyrimidin-2-one;hydrochloride
• PubChem CID: 22792056
• Molecular Formula: C29H54ClN3O5
• Molecular Weight: 560.22 g/mol
• Exact Mass: 559.38
• IUPAC Name: 4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(icosoxymethyl)oxolan-2-yl]pyrimidin-2-one;hydrochloride
• SMILES: CCCCCCCCCCCCCCCCCCCCOC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@@H](O)[C@@H]1O.Cl
• InChI: InChI=1S/C29H53N3O5.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-36-23-24-26(33)27(34)28(37-24)32-21-20-25(30)31-29(32)35;/h20-21,24,26-28,33-34H,2-19,22-23H2,1H3,(H2,30,31,35);1H/t24-,26-,27+,28-;/m1./s1
• InChIKey: GGGINZIBOVTBFB-FFYWSUKHSA-N
• XLogP: 5.92
• TPSA: 119.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 22
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.22
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(icosoxymethyl)oxolan-2-yl]pyrimidin-2-one;hydrochloride?

The IUPAC name of 4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(icosoxymethyl)oxolan-2-yl]pyrimidin-2-one;hydrochloride (CID 22792056) is 4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(icosoxymethyl)oxolan-2-yl]pyrimidin-2-one;hydrochloride.

What is the SMILES notation for 4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(icosoxymethyl)oxolan-2-yl]pyrimidin-2-one;hydrochloride?

The canonical SMILES for 4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(icosoxymethyl)oxolan-2-yl]pyrimidin-2-one;hydrochloride is CCCCCCCCCCCCCCCCCCCCOC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@@H](O)[C@@H]1O.Cl.

What is the InChIKey of 4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(icosoxymethyl)oxolan-2-yl]pyrimidin-2-one;hydrochloride?

The InChIKey is GGGINZIBOVTBFB-FFYWSUKHSA-N. The full InChI is InChI=1S/C29H53N3O5.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-36-23-24-26(33)27(34)28(37-24)32-21-20-25(30)31-29(32)35;/h20-21,24,26-28,33-34H,2-19,22-23H2,1H3,(H2,30,31,35);1H/t24-,26-,27+,28-;/m1./s1.

What are the key properties of 4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(icosoxymethyl)oxolan-2-yl]pyrimidin-2-one;hydrochloride?

4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(icosoxymethyl)oxolan-2-yl]pyrimidin-2-one;hydrochloride has a molecular weight of 560.22 g/mol, XLogP of 5.92, 22 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(icosoxymethyl)oxolan-2-yl]pyrimidin-2-one;hydrochloride is sourced from PubChem (CID 22792056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).