7-[(5-diethoxyphosphorylpentylamino)methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one

C16H27N4O4P — CID 137079128

IUPAC7-[(5-diethoxyphosphorylpentylamino)methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
SMILESCCOP(=O)(CCCCCNCc1c[nH]c2c(=O)[nH]cnc12)OCC
InChIInChI=1S/C16H27N4O4P/c1-3-23-25(22,24-4-2)9-7-5-6-8-17-10-13-11-18-15-14(13)19-12-20-16(15)21/h11-12,17-18H,3-10H2,1-2H3,(H,19,20,21)
InChIKeyDLICJKRBFHJKDK-UHFFFAOYSA-N
MW370.39 g/mol
LogP2.78
Rot. Bonds12

About 7-[(5-diethoxyphosphorylpentylamino)methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one

7-[(5-diethoxyphosphorylpentylamino)methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one (PubChem CID 137079128) has the molecular formula C16H27N4O4P and a molecular weight of 370.39 g/mol. Its IUPAC name is 7-[(5-diethoxyphosphorylpentylamino)methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-[(5-diethoxyphosphorylpentylamino)methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
PubChem CID137079128
Molecular FormulaC16H27N4O4P
Molecular Weight370.39 g/mol
Exact Mass370.18
IUPAC Name7-[(5-diethoxyphosphorylpentylamino)methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
SMILESCCOP(=O)(CCCCCNCc1c[nH]c2c(=O)[nH]cnc12)OCC
InChIInChI=1S/C16H27N4O4P/c1-3-23-25(22,24-4-2)9-7-5-6-8-17-10-13-11-18-15-14(13)19-12-20-16(15)21/h11-12,17-18H,3-10H2,1-2H3,(H,19,20,21)
InChIKeyDLICJKRBFHJKDK-UHFFFAOYSA-N
XLogP2.78
TPSA109.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.39
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

7-(butylaminomethyl)-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
CID 136600944
7-[(4-ethylsulfanylbutylamino)methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
CID 135981856
7-[(4-hydroxybutylamino)methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
CID 135858823
7-[(3-hydroxypropylamino)methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one;hydrochloride
CID 135858804
7-[[3-[ethoxy(21-hydroxyhenicosoxy)phosphoryl]propylamino]methyl]-1,5-dihydropyrrolo[3,2-d]pyrimidine-2,4-dione
CID 89179973
7-[[[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]amino]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
CID 135981877
7-(3-hydroxypropoxymethyl)-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
CID 135408954
7-[[[(2R,3R)-1,3,4-trihydroxybutan-2-yl]amino]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
CID 135723761
7-(aminomethyl)-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one;ethanol;propane-1,2-diol
CID 143639833
6-(2-diethoxyphosphorylethylamino)hexan-1-ol
CID 175947298
1-diethoxyphosphoryldecane
CID 2773697
7-[[[(2R)-1-hydroxybutan-2-yl]-methylamino]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
CID 136600946

Frequently Asked Questions

What is the IUPAC name of 7-[(5-diethoxyphosphorylpentylamino)methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one?
The IUPAC name of 7-[(5-diethoxyphosphorylpentylamino)methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one (CID 137079128) is 7-[(5-diethoxyphosphorylpentylamino)methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 7-[(5-diethoxyphosphorylpentylamino)methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 7-[(5-diethoxyphosphorylpentylamino)methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one is CCOP(=O)(CCCCCNCc1c[nH]c2c(=O)[nH]cnc12)OCC.
What is the InChIKey of 7-[(5-diethoxyphosphorylpentylamino)methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one?
The InChIKey is DLICJKRBFHJKDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N4O4P/c1-3-23-25(22,24-4-2)9-7-5-6-8-17-10-13-11-18-15-14(13)19-12-20-16(15)21/h11-12,17-18H,3-10H2,1-2H3,(H,19,20,21).
What are the key properties of 7-[(5-diethoxyphosphorylpentylamino)methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one?
7-[(5-diethoxyphosphorylpentylamino)methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one has a molecular weight of 370.39 g/mol, XLogP of 2.78, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(5-diethoxyphosphorylpentylamino)methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 137079128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).