[6-[[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-hydroxypropoxy]amino]-2,3,3a,5-tetrahydrofuro[3,2-b]furan-3-yl] nitrate

C16H20N6O9 — CID 57296778

IUPAC[6-[[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-hydroxypropoxy]amino]-2,3,3a,5-tetrahydrofuro[3,2-b]furan-3-yl] nitrate
SMILESCn1c(=O)c2c(ncn2CC(O)CONC2=C3OCC(O[N+](=O)[O-])C3OC2)n(C)c1=O
InChIInChI=1S/C16H20N6O9/c1-19-14-11(15(24)20(2)16(19)25)21(7-17-14)3-8(23)4-30-18-9-5-28-13-10(31-22(26)27)6-29-12(9)13/h7-8,10,13,18,23H,3-6H2,1-2H3
InChIKeyIINIRVBUFFCIMS-UHFFFAOYSA-N
MW440.37 g/mol
LogP-2.47
Rot. Bonds8

About [6-[[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-hydroxypropoxy]amino]-2,3,3a,5-tetrahydrofuro[3,2-b]furan-3-yl] nitrate

[6-[[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-hydroxypropoxy]amino]-2,3,3a,5-tetrahydrofuro[3,2-b]furan-3-yl] nitrate (PubChem CID 57296778) has the molecular formula C16H20N6O9 and a molecular weight of 440.37 g/mol. Its IUPAC name is [6-[[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-hydroxypropoxy]amino]-2,3,3a,5-tetrahydrofuro[3,2-b]furan-3-yl] nitrate.

Molecular Properties

Compound Name[6-[[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-hydroxypropoxy]amino]-2,3,3a,5-tetrahydrofuro[3,2-b]furan-3-yl] nitrate
PubChem CID57296778
Molecular FormulaC16H20N6O9
Molecular Weight440.37 g/mol
Exact Mass440.13
IUPAC Name[6-[[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-hydroxypropoxy]amino]-2,3,3a,5-tetrahydrofuro[3,2-b]furan-3-yl] nitrate
SMILESCn1c(=O)c2c(ncn2CC(O)CONC2=C3OCC(O[N+](=O)[O-])C3OC2)n(C)c1=O
InChIInChI=1S/C16H20N6O9/c1-19-14-11(15(24)20(2)16(19)25)21(7-17-14)3-8(23)4-30-18-9-5-28-13-10(31-22(26)27)6-29-12(9)13/h7-8,10,13,18,23H,3-6H2,1-2H3
InChIKeyIINIRVBUFFCIMS-UHFFFAOYSA-N
XLogP-2.47
TPSA174.14 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.37
LogP ≤ 5-2.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[6-[3-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propylamino]-2-hydroxypropoxy]imino-2,3,3a,6a-tetrahydrofuro[3,2-b]furan-3-yl] nitrate
CID 54442045
[(3R)-3-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate
CID 10001589
7-[(2S)-2-hydroxy-3-phenoxypropyl]-1,3-dimethylpurine-2,6-dione
CID 6924084
[(3S,3aS,6R,6aS)-6-[3-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethylamino]-2-hydroxypropyl]-6-hydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] nitrate
CID 22839654
N-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-hydroxypropyl]formamide
CID 602117
7-[(2S)-3-(furan-2-ylmethoxy)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione
CID 31297735
7-(2-hydroxy-3-naphthalen-2-yloxypropyl)-1,3-dimethylpurine-2,6-dione
CID 51312655
7-(2,2-dimethoxyethyl)-1,3-dimethylpurine-2,6-dione
CID 140979198
7-(2,3-dihydroxypropyl)-1,3-dimethylpurine-2,6-dione;1,3,7-trimethylpurine-2,6-dione
CID 69348830
7-[(2S)-2-hydroxy-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propyl]-1,3-dimethylpurine-2,6-dione
CID 25371742
7-[(2S)-2-hydroxy-3-pyrrolidin-1-ium-1-ylpropyl]-1,3-dimethylpurine-2,6-dione
CID 6933232
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl nitrate
CID 21119445

Frequently Asked Questions

What is the IUPAC name of [6-[[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-hydroxypropoxy]amino]-2,3,3a,5-tetrahydrofuro[3,2-b]furan-3-yl] nitrate?
The IUPAC name of [6-[[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-hydroxypropoxy]amino]-2,3,3a,5-tetrahydrofuro[3,2-b]furan-3-yl] nitrate (CID 57296778) is [6-[[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-hydroxypropoxy]amino]-2,3,3a,5-tetrahydrofuro[3,2-b]furan-3-yl] nitrate.
What is the SMILES notation for [6-[[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-hydroxypropoxy]amino]-2,3,3a,5-tetrahydrofuro[3,2-b]furan-3-yl] nitrate?
The canonical SMILES for [6-[[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-hydroxypropoxy]amino]-2,3,3a,5-tetrahydrofuro[3,2-b]furan-3-yl] nitrate is Cn1c(=O)c2c(ncn2CC(O)CONC2=C3OCC(O[N+](=O)[O-])C3OC2)n(C)c1=O.
What is the InChIKey of [6-[[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-hydroxypropoxy]amino]-2,3,3a,5-tetrahydrofuro[3,2-b]furan-3-yl] nitrate?
The InChIKey is IINIRVBUFFCIMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6O9/c1-19-14-11(15(24)20(2)16(19)25)21(7-17-14)3-8(23)4-30-18-9-5-28-13-10(31-22(26)27)6-29-12(9)13/h7-8,10,13,18,23H,3-6H2,1-2H3.
What are the key properties of [6-[[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-hydroxypropoxy]amino]-2,3,3a,5-tetrahydrofuro[3,2-b]furan-3-yl] nitrate?
[6-[[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-hydroxypropoxy]amino]-2,3,3a,5-tetrahydrofuro[3,2-b]furan-3-yl] nitrate has a molecular weight of 440.37 g/mol, XLogP of -2.47, 8 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-hydroxypropoxy]amino]-2,3,3a,5-tetrahydrofuro[3,2-b]furan-3-yl] nitrate is sourced from PubChem (CID 57296778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).