[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

C19H27N7O9 — CID 54442045

IUPAC[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
SMILESCn1c(=O)c2c(ncn2CCCNCC(O)CON=C2COC3C(O[N+](=O)[O-])COC23)n(C)c1=O
InChIInChI=1S/C19H27N7O9/c1-23-17-14(18(28)24(2)19(23)29)25(10-21-17)5-3-4-20-6-11(27)7-34-22-12-8-32-16-13(35-26(30)31)9-33-15(12)16/h10-11,13,15-16,20,27H,3-9H2,1-2H3
InChIKeyWOUMQHOAWFPUBY-UHFFFAOYSA-N
MW497.47 g/mol
LogP-2.48
Rot. Bonds11

About [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

[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 (PubChem CID 54442045) has the molecular formula C19H27N7O9 and a molecular weight of 497.47 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID54442045
Molecular FormulaC19H27N7O9
Molecular Weight497.47 g/mol
Exact Mass497.19
IUPAC Name[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
SMILESCn1c(=O)c2c(ncn2CCCNCC(O)CON=C2COC3C(O[N+](=O)[O-])COC23)n(C)c1=O
InChIInChI=1S/C19H27N7O9/c1-23-17-14(18(28)24(2)19(23)29)25(10-21-17)5-3-4-20-6-11(27)7-34-22-12-8-32-16-13(35-26(30)31)9-33-15(12)16/h10-11,13,15-16,20,27H,3-9H2,1-2H3
InChIKeyWOUMQHOAWFPUBY-UHFFFAOYSA-N
XLogP-2.48
TPSA186.50 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.47
LogP ≤ 5-2.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(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
[(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
[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
7-[3-[[3-(2-hexoxyphenoxy)-2-hydroxypropyl]amino]propyl]-1,3-dimethylpurine-2,6-dione
CID 54508381
7-[3-[[3-(3-cyclohexylphenoxy)-2-hydroxypropyl]amino]propyl]-1,3-dimethylpurine-2,6-dione
CID 70605850
[2-[3-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propylamino]-2-hydroxypropoxy]phenyl] butanoate
CID 54441453
7-[3-[[3-(4-hexylphenoxy)-2-hydroxypropyl]amino]propyl]-1,3-dimethylpurine-2,6-dione
CID 54040893
N-[4-[3-[4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butylamino]-2-hydroxypropoxy]phenyl]acetamide
CID 110180994
[6-(oxiran-2-ylmethoxyimino)-2,3,3a,6a-tetrahydrofuro[3,2-b]furan-3-yl] nitrate
CID 88652651
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl nitrate
CID 21119445
7-[2-[[3-[(3R,3aR,6S,6aR)-3,6-dihydroxy-3,3a,5,6-tetrahydro-2H-furo[3,2-b]furan-6a-yl]-2-hydroxypropyl]amino]ethyl]-1,3-dimethylpurine-2,6-dione
CID 70380317
N-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-hydroxypropyl]formamide
CID 602117

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is Cn1c(=O)c2c(ncn2CCCNCC(O)CON=C2COC3C(O[N+](=O)[O-])COC23)n(C)c1=O.
What is the InChIKey of [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?
The InChIKey is WOUMQHOAWFPUBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N7O9/c1-23-17-14(18(28)24(2)19(23)29)25(10-21-17)5-3-4-20-6-11(27)7-34-22-12-8-32-16-13(35-26(30)31)9-33-15(12)16/h10-11,13,15-16,20,27H,3-9H2,1-2H3.
What are the key properties of [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?
[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 has a molecular weight of 497.47 g/mol, XLogP of -2.48, 11 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 54442045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).