[(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

C18H26N6O9 — CID 22839654

IUPAC[(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
SMILESCn1c(=O)c2c(ncn2CCNCC(O)C[C@@]2(O)CO[C@@H]3[C@@H](O[N+](=O)[O-])CO[C@@H]32)n(C)c1=O
InChIInChI=1S/C18H26N6O9/c1-21-15-12(16(26)22(2)17(21)27)23(9-20-15)4-3-19-6-10(25)5-18(28)8-32-13-11(33-24(29)30)7-31-14(13)18/h9-11,13-14,19,25,28H,3-8H2,1-2H3/t10?,11-,13+,14-,18+/m0/s1
InChIKeyMCBUTNXSGLKQQC-KOFNTXMLSA-N
MW470.44 g/mol
LogP-3.12
Rot. Bonds9

About [(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

[(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 (PubChem CID 22839654) has the molecular formula C18H26N6O9 and a molecular weight of 470.44 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID22839654
Molecular FormulaC18H26N6O9
Molecular Weight470.44 g/mol
Exact Mass470.18
IUPAC Name[(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
SMILESCn1c(=O)c2c(ncn2CCNCC(O)C[C@@]2(O)CO[C@@H]3[C@@H](O[N+](=O)[O-])CO[C@@H]32)n(C)c1=O
InChIInChI=1S/C18H26N6O9/c1-21-15-12(16(26)22(2)17(21)27)23(9-20-15)4-3-19-6-10(25)5-18(28)8-32-13-11(33-24(29)30)7-31-14(13)18/h9-11,13-14,19,25,28H,3-8H2,1-2H3/t10?,11-,13+,14-,18+/m0/s1
InChIKeyMCBUTNXSGLKQQC-KOFNTXMLSA-N
XLogP-3.12
TPSA185.14 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.44
LogP ≤ 5-3.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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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
7-[3-[(3R,3aR,6S,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione
CID 22839623
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
[(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
[(3R,3aS,6S,6aS)-6-[3-(tert-butylamino)-2-hydroxypropyl]-6-hydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] nitrate
CID 22839632
[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
N-[4-[3-[4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butylamino]-2-hydroxypropoxy]phenyl]acetamide
CID 110180994
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl nitrate
CID 21119445
7-[2-[[2-hydroxy-2-[4-hydroxy-3,5-di(propan-2-yl)phenyl]ethyl]amino]ethyl]-1,3-dimethylpurine-2,6-dione
CID 110176673
7-[3-[[3-(3-cyclohexylphenoxy)-2-hydroxypropyl]amino]propyl]-1,3-dimethylpurine-2,6-dione
CID 70605850
7-[3-[[3-(4-hexylphenoxy)-2-hydroxypropyl]amino]propyl]-1,3-dimethylpurine-2,6-dione
CID 54040893
7-[3-[[3-(2-hexoxyphenoxy)-2-hydroxypropyl]amino]propyl]-1,3-dimethylpurine-2,6-dione
CID 54508381

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is Cn1c(=O)c2c(ncn2CCNCC(O)C[C@@]2(O)CO[C@@H]3[C@@H](O[N+](=O)[O-])CO[C@@H]32)n(C)c1=O.
What is the InChIKey of [(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?
The InChIKey is MCBUTNXSGLKQQC-KOFNTXMLSA-N. The full InChI is InChI=1S/C18H26N6O9/c1-21-15-12(16(26)22(2)17(21)27)23(9-20-15)4-3-19-6-10(25)5-18(28)8-32-13-11(33-24(29)30)7-31-14(13)18/h9-11,13-14,19,25,28H,3-8H2,1-2H3/t10?,11-,13+,14-,18+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 470.44 g/mol, XLogP of -3.12, 9 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 22839654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).