1-[(2R,3S,4S,5R)-3-azido-4-(2-hydroxyethylsulfonyl)-5-(trityloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione

C30H29N5O7S — CID 10675141

About 1-[(2R,3S,4S,5R)-3-azido-4-(2-hydroxyethylsulfonyl)-5-(trityloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione

1-[(2R,3S,4S,5R)-3-azido-4-(2-hydroxyethylsulfonyl)-5-(trityloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 10675141) has the molecular formula C30H29N5O7S and a molecular weight of 603.66 g/mol. Its IUPAC name is 1-[(2R,3S,4S,5R)-3-azido-4-(2-hydroxyethylsulfonyl)-5-(trityloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(2R,3S,4S,5R)-3-azido-4-(2-hydroxyethylsulfonyl)-5-(trityloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
• PubChem CID: 10675141
• Molecular Formula: C30H29N5O7S
• Molecular Weight: 603.66 g/mol
• Exact Mass: 603.18
• IUPAC Name: 1-[(2R,3S,4S,5R)-3-azido-4-(2-hydroxyethylsulfonyl)-5-(trityloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
• SMILES: [N-]=[N+]=N[C@@H]1[C@H](S(=O)(=O)CCO)[C@@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)O[C@H]1n1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C30H29N5O7S/c31-34-33-26-27(43(39,40)19-18-36)24(42-28(26)35-17-16-25(37)32-29(35)38)20-41-30(21-10-4-1-5-11-21,22-12-6-2-7-13-22)23-14-8-3-9-15-23/h1-17,24,26-28,36H,18-20H2,(H,32,37,38)/t24-,26-,27-,28-/m1/s1
• InChIKey: TYUNVYDADOPNBC-YULOIDQLSA-N
• XLogP: 2.90
• TPSA: 176.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.66
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3S,4S,5R)-3-azido-4-(2-hydroxyethylsulfonyl)-5-(trityloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?

The IUPAC name of 1-[(2R,3S,4S,5R)-3-azido-4-(2-hydroxyethylsulfonyl)-5-(trityloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione (CID 10675141) is 1-[(2R,3S,4S,5R)-3-azido-4-(2-hydroxyethylsulfonyl)-5-(trityloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione.

What is the SMILES notation for 1-[(2R,3S,4S,5R)-3-azido-4-(2-hydroxyethylsulfonyl)-5-(trityloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?

The canonical SMILES for 1-[(2R,3S,4S,5R)-3-azido-4-(2-hydroxyethylsulfonyl)-5-(trityloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione is [N-]=[N+]=N[C@@H]1[C@H](S(=O)(=O)CCO)[C@@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)O[C@H]1n1ccc(=O)[nH]c1=O.

What is the InChIKey of 1-[(2R,3S,4S,5R)-3-azido-4-(2-hydroxyethylsulfonyl)-5-(trityloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?

The InChIKey is TYUNVYDADOPNBC-YULOIDQLSA-N. The full InChI is InChI=1S/C30H29N5O7S/c31-34-33-26-27(43(39,40)19-18-36)24(42-28(26)35-17-16-25(37)32-29(35)38)20-41-30(21-10-4-1-5-11-21,22-12-6-2-7-13-22)23-14-8-3-9-15-23/h1-17,24,26-28,36H,18-20H2,(H,32,37,38)/t24-,26-,27-,28-/m1/s1.

What are the key properties of 1-[(2R,3S,4S,5R)-3-azido-4-(2-hydroxyethylsulfonyl)-5-(trityloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?

1-[(2R,3S,4S,5R)-3-azido-4-(2-hydroxyethylsulfonyl)-5-(trityloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 603.66 g/mol, XLogP of 2.90, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,3S,4S,5R)-3-azido-4-(2-hydroxyethylsulfonyl)-5-(trityloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 10675141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).