[[(E)-4-(5-bromo-2,4-dioxopyrimidin-1-yl)but-2-enyl]-(3-hexadecoxypropoxy)phosphoryl]oxymethyl propan-2-yl carbonate

C32H56BrN2O9P — CID 56934624

IUPAC[[(E)-4-(5-bromo-2,4-dioxopyrimidin-1-yl)but-2-enyl]-(3-hexadecoxypropoxy)phosphoryl]oxymethyl propan-2-yl carbonate
SMILESCCCCCCCCCCCCCCCCOCCCOP(=O)(C/C=C/Cn1cc(Br)c(=O)[nH]c1=O)OCOC(=O)OC(C)C
InChIInChI=1S/C32H56BrN2O9P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-18-22-40-23-20-24-42-45(39,43-27-41-32(38)44-28(2)3)25-19-17-21-35-26-29(33)30(36)34-31(35)37/h17,19,26,28H,4-16,18,20-25,27H2,1-3H3,(H,34,36,37)/b19-17+
InChIKeyQQNDAHXUBFFWFQ-HTXNQAPBSA-N
MW723.68 g/mol
LogP8.49
Rot. Bonds28

About [[(E)-4-(5-bromo-2,4-dioxopyrimidin-1-yl)but-2-enyl]-(3-hexadecoxypropoxy)phosphoryl]oxymethyl propan-2-yl carbonate

[[(E)-4-(5-bromo-2,4-dioxopyrimidin-1-yl)but-2-enyl]-(3-hexadecoxypropoxy)phosphoryl]oxymethyl propan-2-yl carbonate (PubChem CID 56934624) has the molecular formula C32H56BrN2O9P and a molecular weight of 723.68 g/mol. Its IUPAC name is [[(E)-4-(5-bromo-2,4-dioxopyrimidin-1-yl)but-2-enyl]-(3-hexadecoxypropoxy)phosphoryl]oxymethyl propan-2-yl carbonate.

Molecular Properties

Compound Name[[(E)-4-(5-bromo-2,4-dioxopyrimidin-1-yl)but-2-enyl]-(3-hexadecoxypropoxy)phosphoryl]oxymethyl propan-2-yl carbonate
PubChem CID56934624
Molecular FormulaC32H56BrN2O9P
Molecular Weight723.68 g/mol
Exact Mass722.29
IUPAC Name[[(E)-4-(5-bromo-2,4-dioxopyrimidin-1-yl)but-2-enyl]-(3-hexadecoxypropoxy)phosphoryl]oxymethyl propan-2-yl carbonate
SMILESCCCCCCCCCCCCCCCCOCCCOP(=O)(C/C=C/Cn1cc(Br)c(=O)[nH]c1=O)OCOC(=O)OC(C)C
InChIInChI=1S/C32H56BrN2O9P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-18-22-40-23-20-24-42-45(39,43-27-41-32(38)44-28(2)3)25-19-17-21-35-26-29(33)30(36)34-31(35)37/h17,19,26,28H,4-16,18,20-25,27H2,1-3H3,(H,34,36,37)/b19-17+
InChIKeyQQNDAHXUBFFWFQ-HTXNQAPBSA-N
XLogP8.49
TPSA135.15 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds28
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.68
LogP ≤ 58.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [[(E)-4-(5-bromo-2,4-dioxopyrimidin-1-yl)but-2-enyl]-(3-hexadecoxypropoxy)phosphoryl]oxymethyl propan-2-yl carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [[(E)-4-(5-bromo-2,4-dioxopyrimidin-1-yl)but-2-enyl]-(3-hexadecoxypropoxy)phosphoryl]oxymethyl propan-2-yl carbonate?
The IUPAC name of [[(E)-4-(5-bromo-2,4-dioxopyrimidin-1-yl)but-2-enyl]-(3-hexadecoxypropoxy)phosphoryl]oxymethyl propan-2-yl carbonate (CID 56934624) is [[(E)-4-(5-bromo-2,4-dioxopyrimidin-1-yl)but-2-enyl]-(3-hexadecoxypropoxy)phosphoryl]oxymethyl propan-2-yl carbonate.
What is the SMILES notation for [[(E)-4-(5-bromo-2,4-dioxopyrimidin-1-yl)but-2-enyl]-(3-hexadecoxypropoxy)phosphoryl]oxymethyl propan-2-yl carbonate?
The canonical SMILES for [[(E)-4-(5-bromo-2,4-dioxopyrimidin-1-yl)but-2-enyl]-(3-hexadecoxypropoxy)phosphoryl]oxymethyl propan-2-yl carbonate is CCCCCCCCCCCCCCCCOCCCOP(=O)(C/C=C/Cn1cc(Br)c(=O)[nH]c1=O)OCOC(=O)OC(C)C.
What is the InChIKey of [[(E)-4-(5-bromo-2,4-dioxopyrimidin-1-yl)but-2-enyl]-(3-hexadecoxypropoxy)phosphoryl]oxymethyl propan-2-yl carbonate?
The InChIKey is QQNDAHXUBFFWFQ-HTXNQAPBSA-N. The full InChI is InChI=1S/C32H56BrN2O9P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-18-22-40-23-20-24-42-45(39,43-27-41-32(38)44-28(2)3)25-19-17-21-35-26-29(33)30(36)34-31(35)37/h17,19,26,28H,4-16,18,20-25,27H2,1-3H3,(H,34,36,37)/b19-17+.
What are the key properties of [[(E)-4-(5-bromo-2,4-dioxopyrimidin-1-yl)but-2-enyl]-(3-hexadecoxypropoxy)phosphoryl]oxymethyl propan-2-yl carbonate?
[[(E)-4-(5-bromo-2,4-dioxopyrimidin-1-yl)but-2-enyl]-(3-hexadecoxypropoxy)phosphoryl]oxymethyl propan-2-yl carbonate has a molecular weight of 723.68 g/mol, XLogP of 8.49, 28 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [[(E)-4-(5-bromo-2,4-dioxopyrimidin-1-yl)but-2-enyl]-(3-hexadecoxypropoxy)phosphoryl]oxymethyl propan-2-yl carbonate is sourced from PubChem (CID 56934624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).