[(E)-3-[1-[(2R,4S,5S)-5-[dimethoxy(trityloxy)methyl]-4-hydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]carbamic acid

C34H35N3O9 — CID 71294151

About [(E)-3-[1-[(2R,4S,5S)-5-[dimethoxy(trityloxy)methyl]-4-hydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]carbamic acid

[(E)-3-[1-[(2R,4S,5S)-5-[dimethoxy(trityloxy)methyl]-4-hydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]carbamic acid (PubChem CID 71294151) has the molecular formula C34H35N3O9 and a molecular weight of 629.67 g/mol. Its IUPAC name is [(E)-3-[1-[(2R,4S,5S)-5-[dimethoxy(trityloxy)methyl]-4-hydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]carbamic acid.

Molecular Properties

• Compound Name: [(E)-3-[1-[(2R,4S,5S)-5-[dimethoxy(trityloxy)methyl]-4-hydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]carbamic acid
• PubChem CID: 71294151
• Molecular Formula: C34H35N3O9
• Molecular Weight: 629.67 g/mol
• Exact Mass: 629.24
• IUPAC Name: [(E)-3-[1-[(2R,4S,5S)-5-[dimethoxy(trityloxy)methyl]-4-hydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]carbamic acid
• SMILES: COC(OC)(OC(c1ccccc1)(c1ccccc1)c1ccccc1)[C@H]1O[C@@H](n2cc(/C=C/CNC(=O)O)c(=O)[nH]c2=O)C[C@@H]1O
• InChI: InChI=1S/C34H35N3O9/c1-43-34(44-2,29-27(38)21-28(45-29)37-22-23(30(39)36-31(37)40)13-12-20-35-32(41)42)46-33(24-14-6-3-7-15-24,25-16-8-4-9-17-25)26-18-10-5-11-19-26/h3-19,22,27-29,35,38H,20-21H2,1-2H3,(H,41,42)(H,36,39,40)/b13-12+/t27-,28+,29-/m0/s1
• InChIKey: PIXUXIOTISIGCI-AQTADANWSA-N
• XLogP: 3.42
• TPSA: 161.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	629.67
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(E)-3-[1-[(2R,4S,5S)-5-[dimethoxy(trityloxy)methyl]-4-hydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]carbamic acid?

The IUPAC name of [(E)-3-[1-[(2R,4S,5S)-5-[dimethoxy(trityloxy)methyl]-4-hydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]carbamic acid (CID 71294151) is [(E)-3-[1-[(2R,4S,5S)-5-[dimethoxy(trityloxy)methyl]-4-hydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]carbamic acid.

What is the SMILES notation for [(E)-3-[1-[(2R,4S,5S)-5-[dimethoxy(trityloxy)methyl]-4-hydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]carbamic acid?

The canonical SMILES for [(E)-3-[1-[(2R,4S,5S)-5-[dimethoxy(trityloxy)methyl]-4-hydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]carbamic acid is COC(OC)(OC(c1ccccc1)(c1ccccc1)c1ccccc1)[C@H]1O[C@@H](n2cc(/C=C/CNC(=O)O)c(=O)[nH]c2=O)C[C@@H]1O.

What is the InChIKey of [(E)-3-[1-[(2R,4S,5S)-5-[dimethoxy(trityloxy)methyl]-4-hydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]carbamic acid?

The InChIKey is PIXUXIOTISIGCI-AQTADANWSA-N. The full InChI is InChI=1S/C34H35N3O9/c1-43-34(44-2,29-27(38)21-28(45-29)37-22-23(30(39)36-31(37)40)13-12-20-35-32(41)42)46-33(24-14-6-3-7-15-24,25-16-8-4-9-17-25)26-18-10-5-11-19-26/h3-19,22,27-29,35,38H,20-21H2,1-2H3,(H,41,42)(H,36,39,40)/b13-12+/t27-,28+,29-/m0/s1.

What are the key properties of [(E)-3-[1-[(2R,4S,5S)-5-[dimethoxy(trityloxy)methyl]-4-hydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]carbamic acid?

[(E)-3-[1-[(2R,4S,5S)-5-[dimethoxy(trityloxy)methyl]-4-hydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]carbamic acid has a molecular weight of 629.67 g/mol, XLogP of 3.42, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-3-[1-[(2R,4S,5S)-5-[dimethoxy(trityloxy)methyl]-4-hydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]carbamic acid is sourced from PubChem (CID 71294151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).