1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;1-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(iodomethyl)oxolan-2-yl]pyrimidine-2,4-dione

C18H23IN4O11 — CID 157236336

About 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;1-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(iodomethyl)oxolan-2-yl]pyrimidine-2,4-dione

1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;1-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(iodomethyl)oxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 157236336) has the molecular formula C18H23IN4O11 and a molecular weight of 598.30 g/mol. Its IUPAC name is 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;1-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(iodomethyl)oxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;1-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(iodomethyl)oxolan-2-yl]pyrimidine-2,4-dione
• PubChem CID: 157236336
• Molecular Formula: C18H23IN4O11
• Molecular Weight: 598.30 g/mol
• Exact Mass: 598.04
• IUPAC Name: 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;1-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(iodomethyl)oxolan-2-yl]pyrimidine-2,4-dione
• SMILES: O=c1ccn([C@@H]2O[C@H](CI)[C@@H](O)[C@H]2O)c(=O)[nH]1.O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1
• InChI: InChI=1S/C9H11IN2O5.C9H12N2O6/c10-3-4-6(14)7(15)8(17-4)12-2-1-5(13)11-9(12)16;12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,14-15H,3H2,(H,11,13,16);1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t2*4-,6-,7-,8-/m11/s1
• InChIKey: AURIWSOLSOUOBI-SGOXFDQRSA-N
• XLogP: -4.26
• TPSA: 229.33 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	598.30
LogP ≤ 5	-4.26
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;1-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(iodomethyl)oxolan-2-yl]pyrimidine-2,4-dione?

The IUPAC name of 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;1-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(iodomethyl)oxolan-2-yl]pyrimidine-2,4-dione (CID 157236336) is 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;1-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(iodomethyl)oxolan-2-yl]pyrimidine-2,4-dione.

What is the SMILES notation for 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;1-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(iodomethyl)oxolan-2-yl]pyrimidine-2,4-dione?

The canonical SMILES for 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;1-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(iodomethyl)oxolan-2-yl]pyrimidine-2,4-dione is O=c1ccn([C@@H]2O[C@H](CI)[C@@H](O)[C@H]2O)c(=O)[nH]1.O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1.

What is the InChIKey of 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;1-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(iodomethyl)oxolan-2-yl]pyrimidine-2,4-dione?

The InChIKey is AURIWSOLSOUOBI-SGOXFDQRSA-N. The full InChI is InChI=1S/C9H11IN2O5.C9H12N2O6/c10-3-4-6(14)7(15)8(17-4)12-2-1-5(13)11-9(12)16;12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,14-15H,3H2,(H,11,13,16);1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t2*4-,6-,7-,8-/m11/s1.

What are the key properties of 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;1-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(iodomethyl)oxolan-2-yl]pyrimidine-2,4-dione?

1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;1-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(iodomethyl)oxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 598.30 g/mol, XLogP of -4.26, 4 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;1-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(iodomethyl)oxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 157236336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).