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

C18H27N5O7 — CID 70380317

IUPAC7-[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
SMILESCn1c(=O)c2c(ncn2CCNCC(O)C[C@]23OC[C@@H](O)[C@H]2OC[C@@H]3O)n(C)c1=O
InChIInChI=1S/C18H27N5O7/c1-21-15-13(16(27)22(2)17(21)28)23(9-20-15)4-3-19-6-10(24)5-18-12(26)8-29-14(18)11(25)7-30-18/h9-12,14,19,24-26H,3-8H2,1-2H3/t10?,11-,12+,14-,18-/m1/s1
InChIKeyXJWYSNMTUYJUSZ-CGKHEHTGSA-N
MW425.44 g/mol
LogP-3.34
Rot. Bonds7

About 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

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 (PubChem CID 70380317) has the molecular formula C18H27N5O7 and a molecular weight of 425.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-[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
PubChem CID70380317
Molecular FormulaC18H27N5O7
Molecular Weight425.44 g/mol
Exact Mass425.19
IUPAC Name7-[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
SMILESCn1c(=O)c2c(ncn2CCNCC(O)C[C@]23OC[C@@H](O)[C@H]2OC[C@@H]3O)n(C)c1=O
InChIInChI=1S/C18H27N5O7/c1-21-15-13(16(27)22(2)17(21)28)23(9-20-15)4-3-19-6-10(24)5-18-12(26)8-29-14(18)11(25)7-30-18/h9-12,14,19,24-26H,3-8H2,1-2H3/t10?,11-,12+,14-,18-/m1/s1
InChIKeyXJWYSNMTUYJUSZ-CGKHEHTGSA-N
XLogP-3.34
TPSA153.00 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.44
LogP ≤ 5-3.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

1-[3-[(3R,3aR,6S,6aR)-3,6-dihydroxy-3,3a,5,6-tetrahydro-2H-furo[3,2-b]furan-6a-yl]-2-hydroxypropyl]-3,7-dimethylpurine-2,6-dione
CID 70380212
[(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
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-[[2-hydroxy-2-[4-hydroxy-3,5-di(propan-2-yl)phenyl]ethyl]amino]ethyl]-1,3-dimethylpurine-2,6-dione
CID 110176673
N-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-hydroxypropyl]formamide
CID 602117
N-[4-[3-[4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butylamino]-2-hydroxypropoxy]phenyl]acetamide
CID 110180994
[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
acetic acid;7-(1,3-dioxolan-2-ylmethyl)-1,3-dimethylpurine-2,6-dione
CID 139072099
7-(2,3-dihydroxypropyl)-1,3-dimethylpurine-2,6-dione;1,3,7-trimethylpurine-2,6-dione
CID 69348830
7-(3-chloro-3-hydroxypropyl)-1,3-dimethylpurine-2,6-dione
CID 70482858
7-[3-[[3-(4-hexylphenoxy)-2-hydroxypropyl]amino]propyl]-1,3-dimethylpurine-2,6-dione
CID 54040893
1-[2-(2-hydroxypropylamino)ethyl]-3,7-dimethylpurine-2,6-dione
CID 121279243

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1c(=O)c2c(ncn2CCNCC(O)C[C@]23OC[C@@H](O)[C@H]2OC[C@@H]3O)n(C)c1=O.
What is the InChIKey of 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?
The InChIKey is XJWYSNMTUYJUSZ-CGKHEHTGSA-N. The full InChI is InChI=1S/C18H27N5O7/c1-21-15-13(16(27)22(2)17(21)28)23(9-20-15)4-3-19-6-10(24)5-18-12(26)8-29-14(18)11(25)7-30-18/h9-12,14,19,24-26H,3-8H2,1-2H3/t10?,11-,12+,14-,18-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 425.44 g/mol, XLogP of -3.34, 7 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 70380317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).