7-[[3-[ethoxy(17-hydroxyheptadecoxy)phosphoryl]propylamino]methyl]-1,5-dihydropyrrolo[3,2-d]pyrimidine-2,4-dione

C29H53N4O6P — CID 89179963

IUPAC7-[[3-[ethoxy(17-hydroxyheptadecoxy)phosphoryl]propylamino]methyl]-1,5-dihydropyrrolo[3,2-d]pyrimidine-2,4-dione
SMILESCCOP(=O)(CCCNCc1c[nH]c2c(=O)[nH]c(=O)[nH]c12)OCCCCCCCCCCCCCCCCCO
InChIInChI=1S/C29H53N4O6P/c1-2-38-40(37,22-18-19-30-23-25-24-31-27-26(25)32-29(36)33-28(27)35)39-21-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-20-34/h24,30-31,34H,2-23H2,1H3,(H2,32,33,35,36)
InChIKeyRIHUWRLEGYYTGK-UHFFFAOYSA-N
MW584.74 g/mol
LogP6.11
Rot. Bonds26

About 7-[[3-[ethoxy(17-hydroxyheptadecoxy)phosphoryl]propylamino]methyl]-1,5-dihydropyrrolo[3,2-d]pyrimidine-2,4-dione

7-[[3-[ethoxy(17-hydroxyheptadecoxy)phosphoryl]propylamino]methyl]-1,5-dihydropyrrolo[3,2-d]pyrimidine-2,4-dione (PubChem CID 89179963) has the molecular formula C29H53N4O6P and a molecular weight of 584.74 g/mol. Its IUPAC name is 7-[[3-[ethoxy(17-hydroxyheptadecoxy)phosphoryl]propylamino]methyl]-1,5-dihydropyrrolo[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name7-[[3-[ethoxy(17-hydroxyheptadecoxy)phosphoryl]propylamino]methyl]-1,5-dihydropyrrolo[3,2-d]pyrimidine-2,4-dione
PubChem CID89179963
Molecular FormulaC29H53N4O6P
Molecular Weight584.74 g/mol
Exact Mass584.37
IUPAC Name7-[[3-[ethoxy(17-hydroxyheptadecoxy)phosphoryl]propylamino]methyl]-1,5-dihydropyrrolo[3,2-d]pyrimidine-2,4-dione
SMILESCCOP(=O)(CCCNCc1c[nH]c2c(=O)[nH]c(=O)[nH]c12)OCCCCCCCCCCCCCCCCCO
InChIInChI=1S/C29H53N4O6P/c1-2-38-40(37,22-18-19-30-23-25-24-31-27-26(25)32-29(36)33-28(27)35)39-21-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-20-34/h24,30-31,34H,2-23H2,1H3,(H2,32,33,35,36)
InChIKeyRIHUWRLEGYYTGK-UHFFFAOYSA-N
XLogP6.11
TPSA149.30 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds26
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.74
LogP ≤ 56.11
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(17-hydroxyheptadecoxy)phosphoryl]propylamino]methyl]-1,5-dihydropyrrolo[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of 7-[[3-[ethoxy(17-hydroxyheptadecoxy)phosphoryl]propylamino]methyl]-1,5-dihydropyrrolo[3,2-d]pyrimidine-2,4-dione (CID 89179963) is 7-[[3-[ethoxy(17-hydroxyheptadecoxy)phosphoryl]propylamino]methyl]-1,5-dihydropyrrolo[3,2-d]pyrimidine-2,4-dione.
What is the SMILES notation for 7-[[3-[ethoxy(17-hydroxyheptadecoxy)phosphoryl]propylamino]methyl]-1,5-dihydropyrrolo[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for 7-[[3-[ethoxy(17-hydroxyheptadecoxy)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)OCCCCCCCCCCCCCCCCCO.
What is the InChIKey of 7-[[3-[ethoxy(17-hydroxyheptadecoxy)phosphoryl]propylamino]methyl]-1,5-dihydropyrrolo[3,2-d]pyrimidine-2,4-dione?
The InChIKey is RIHUWRLEGYYTGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H53N4O6P/c1-2-38-40(37,22-18-19-30-23-25-24-31-27-26(25)32-29(36)33-28(27)35)39-21-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-20-34/h24,30-31,34H,2-23H2,1H3,(H2,32,33,35,36).
What are the key properties of 7-[[3-[ethoxy(17-hydroxyheptadecoxy)phosphoryl]propylamino]methyl]-1,5-dihydropyrrolo[3,2-d]pyrimidine-2,4-dione?
7-[[3-[ethoxy(17-hydroxyheptadecoxy)phosphoryl]propylamino]methyl]-1,5-dihydropyrrolo[3,2-d]pyrimidine-2,4-dione has a molecular weight of 584.74 g/mol, XLogP of 6.11, 26 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[3-[ethoxy(17-hydroxyheptadecoxy)phosphoryl]propylamino]methyl]-1,5-dihydropyrrolo[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 89179963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).