N-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-hydroxypropyl]formamide

C11H15N5O4 — CID 602117

IUPACN-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-hydroxypropyl]formamide
SMILESCn1c(=O)c2c(ncn2CC(O)CNC=O)n(C)c1=O
InChIInChI=1S/C11H15N5O4/c1-14-9-8(10(19)15(2)11(14)20)16(5-13-9)4-7(18)3-12-6-17/h5-7,18H,3-4H2,1-2H3,(H,12,17)
InChIKeyNJDZLBUBZLKKDA-UHFFFAOYSA-N
MW281.27 g/mol
LogP-2.46
Rot. Bonds5

About N-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-hydroxypropyl]formamide

N-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-hydroxypropyl]formamide (PubChem CID 602117) has the molecular formula C11H15N5O4 and a molecular weight of 281.27 g/mol. Its IUPAC name is N-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-hydroxypropyl]formamide.

Molecular Properties

Compound NameN-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-hydroxypropyl]formamide
PubChem CID602117
Molecular FormulaC11H15N5O4
Molecular Weight281.27 g/mol
Exact Mass281.11
IUPAC NameN-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-hydroxypropyl]formamide
SMILESCn1c(=O)c2c(ncn2CC(O)CNC=O)n(C)c1=O
InChIInChI=1S/C11H15N5O4/c1-14-9-8(10(19)15(2)11(14)20)16(5-13-9)4-7(18)3-12-6-17/h5-7,18H,3-4H2,1-2H3,(H,12,17)
InChIKeyNJDZLBUBZLKKDA-UHFFFAOYSA-N
XLogP-2.46
TPSA111.15 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 5-2.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

7-(2,2-dihydroxyethyl)-1,3-dimethylpurine-2,6-dione;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetaldehyde
CID 175666286
7-(2,3-dihydroxypropyl)-1,3-dimethylpurine-2,6-dione;1,3,7-trimethylpurine-2,6-dione
CID 69348830
7-[2-hydroxy-3-(naphthalen-1-ylamino)propyl]-1,3-dimethylpurine-2,6-dione
CID 23964093
7-[3-(3,4-dimethylanilino)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione
CID 3439981
7-[(2S)-2-hydroxy-3-phenoxypropyl]-1,3-dimethylpurine-2,6-dione
CID 6924084
7-(2,2-dimethoxyethyl)-1,3-dimethylpurine-2,6-dione
CID 140979198
7-[3-[2-(3,4-dihydroxyphenyl)ethylamino]-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione
CID 110181356
[(2R)-3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-hydroxypropyl]-bis(prop-2-enyl)azanium
CID 6933242
7-[(2R)-3-(3-chloroanilino)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione
CID 1084991
7-[(2R)-2-hydroxy-3-[(1-methyl-3,4-dihydro-2H-pyrrol-1-ium-5-yl)amino]propyl]-1,3-dimethylpurine-2,6-dione
CID 6924207
7-(3-chloro-3-hydroxypropyl)-1,3-dimethylpurine-2,6-dione
CID 70482858
7-[(2S)-2-hydroxy-3-pyrrolidin-1-ium-1-ylpropyl]-1,3-dimethylpurine-2,6-dione
CID 6933232

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-hydroxypropyl]formamide?
The IUPAC name of N-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-hydroxypropyl]formamide (CID 602117) is N-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-hydroxypropyl]formamide.
What is the SMILES notation for N-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-hydroxypropyl]formamide?
The canonical SMILES for N-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-hydroxypropyl]formamide is Cn1c(=O)c2c(ncn2CC(O)CNC=O)n(C)c1=O.
What is the InChIKey of N-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-hydroxypropyl]formamide?
The InChIKey is NJDZLBUBZLKKDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N5O4/c1-14-9-8(10(19)15(2)11(14)20)16(5-13-9)4-7(18)3-12-6-17/h5-7,18H,3-4H2,1-2H3,(H,12,17).
What are the key properties of N-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-hydroxypropyl]formamide?
N-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-hydroxypropyl]formamide has a molecular weight of 281.27 g/mol, XLogP of -2.46, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-hydroxypropyl]formamide is sourced from PubChem (CID 602117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).