7-[[3-[ethoxy(21-hydroxyhenicosoxy)phosphoryl]propylamino]methyl]-1,5-dihydropyrrolo[3,2-d]pyrimidine-2,4-dione

C33H61N4O6P — CID 89179973

IUPAC7-[[3-[ethoxy(21-hydroxyhenicosoxy)phosphoryl]propylamino]methyl]-1,5-dihydropyrrolo[3,2-d]pyrimidine-2,4-dione
SMILESCCOP(=O)(CCCNCc1c[nH]c2c(=O)[nH]c(=O)[nH]c12)OCCCCCCCCCCCCCCCCCCCCCO
InChIInChI=1S/C33H61N4O6P/c1-2-42-44(41,26-22-23-34-27-29-28-35-31-30(29)36-33(40)37-32(31)39)43-25-21-19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-24-38/h28,34-35,38H,2-27H2,1H3,(H2,36,37,39,40)
InChIKeyZRZNPSOSULMTGF-UHFFFAOYSA-N
MW640.85 g/mol
LogP7.67
Rot. Bonds30

About 7-[[3-[ethoxy(21-hydroxyhenicosoxy)phosphoryl]propylamino]methyl]-1,5-dihydropyrrolo[3,2-d]pyrimidine-2,4-dione

7-[[3-[ethoxy(21-hydroxyhenicosoxy)phosphoryl]propylamino]methyl]-1,5-dihydropyrrolo[3,2-d]pyrimidine-2,4-dione (PubChem CID 89179973) has the molecular formula C33H61N4O6P and a molecular weight of 640.85 g/mol. Its IUPAC name is 7-[[3-[ethoxy(21-hydroxyhenicosoxy)phosphoryl]propylamino]methyl]-1,5-dihydropyrrolo[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name7-[[3-[ethoxy(21-hydroxyhenicosoxy)phosphoryl]propylamino]methyl]-1,5-dihydropyrrolo[3,2-d]pyrimidine-2,4-dione
PubChem CID89179973
Molecular FormulaC33H61N4O6P
Molecular Weight640.85 g/mol
Exact Mass640.43
IUPAC Name7-[[3-[ethoxy(21-hydroxyhenicosoxy)phosphoryl]propylamino]methyl]-1,5-dihydropyrrolo[3,2-d]pyrimidine-2,4-dione
SMILESCCOP(=O)(CCCNCc1c[nH]c2c(=O)[nH]c(=O)[nH]c12)OCCCCCCCCCCCCCCCCCCCCCO
InChIInChI=1S/C33H61N4O6P/c1-2-42-44(41,26-22-23-34-27-29-28-35-31-30(29)36-33(40)37-32(31)39)43-25-21-19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-24-38/h28,34-35,38H,2-27H2,1H3,(H2,36,37,39,40)
InChIKeyZRZNPSOSULMTGF-UHFFFAOYSA-N
XLogP7.67
TPSA149.30 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds30
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.85
LogP ≤ 57.67
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[[3-[ethoxy(21-hydroxyhenicosoxy)phosphoryl]propylamino]methyl]-1,5-dihydropyrrolo[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of 7-[[3-[ethoxy(21-hydroxyhenicosoxy)phosphoryl]propylamino]methyl]-1,5-dihydropyrrolo[3,2-d]pyrimidine-2,4-dione (CID 89179973) is 7-[[3-[ethoxy(21-hydroxyhenicosoxy)phosphoryl]propylamino]methyl]-1,5-dihydropyrrolo[3,2-d]pyrimidine-2,4-dione.
What is the SMILES notation for 7-[[3-[ethoxy(21-hydroxyhenicosoxy)phosphoryl]propylamino]methyl]-1,5-dihydropyrrolo[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for 7-[[3-[ethoxy(21-hydroxyhenicosoxy)phosphoryl]propylamino]methyl]-1,5-dihydropyrrolo[3,2-d]pyrimidine-2,4-dione is CCOP(=O)(CCCNCc1c[nH]c2c(=O)[nH]c(=O)[nH]c12)OCCCCCCCCCCCCCCCCCCCCCO.
What is the InChIKey of 7-[[3-[ethoxy(21-hydroxyhenicosoxy)phosphoryl]propylamino]methyl]-1,5-dihydropyrrolo[3,2-d]pyrimidine-2,4-dione?
The InChIKey is ZRZNPSOSULMTGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H61N4O6P/c1-2-42-44(41,26-22-23-34-27-29-28-35-31-30(29)36-33(40)37-32(31)39)43-25-21-19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-24-38/h28,34-35,38H,2-27H2,1H3,(H2,36,37,39,40).
What are the key properties of 7-[[3-[ethoxy(21-hydroxyhenicosoxy)phosphoryl]propylamino]methyl]-1,5-dihydropyrrolo[3,2-d]pyrimidine-2,4-dione?
7-[[3-[ethoxy(21-hydroxyhenicosoxy)phosphoryl]propylamino]methyl]-1,5-dihydropyrrolo[3,2-d]pyrimidine-2,4-dione has a molecular weight of 640.85 g/mol, XLogP of 7.67, 30 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[3-[ethoxy(21-hydroxyhenicosoxy)phosphoryl]propylamino]methyl]-1,5-dihydropyrrolo[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 89179973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).