[(2R,3R,3aS,6S,6aS)-2-(2-acetamido-6-oxo-1H-purin-7-yl)-6-acetyloxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] acetate

C17H17N5O9 — CID 137048396

IUPAC[(2R,3R,3aS,6S,6aS)-2-(2-acetamido-6-oxo-1H-purin-7-yl)-6-acetyloxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] acetate
SMILESCC(=O)Nc1nc2ncn([C@@H]3O[C@H]4[C@H](OC(=O)[C@H]4OC(C)=O)[C@H]3OC(C)=O)c2c(=O)[nH]1
InChIInChI=1S/C17H17N5O9/c1-5(23)19-17-20-13-8(14(26)21-17)22(4-18-13)15-11(28-6(2)24)9-10(30-15)12(16(27)31-9)29-7(3)25/h4,9-12,15H,1-3H3,(H2,19,20,21,23,26)/t9-,10-,11+,12-,15+/m0/s1
InChIKeyFZFDHYPNZKTUHT-QKZHPOIUSA-N
MW435.35 g/mol
LogP-1.24
Rot. Bonds4

About [(2R,3R,3aS,6S,6aS)-2-(2-acetamido-6-oxo-1H-purin-7-yl)-6-acetyloxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] acetate

[(2R,3R,3aS,6S,6aS)-2-(2-acetamido-6-oxo-1H-purin-7-yl)-6-acetyloxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] acetate (PubChem CID 137048396) has the molecular formula C17H17N5O9 and a molecular weight of 435.35 g/mol. Its IUPAC name is [(2R,3R,3aS,6S,6aS)-2-(2-acetamido-6-oxo-1H-purin-7-yl)-6-acetyloxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,3aS,6S,6aS)-2-(2-acetamido-6-oxo-1H-purin-7-yl)-6-acetyloxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] acetate
PubChem CID137048396
Molecular FormulaC17H17N5O9
Molecular Weight435.35 g/mol
Exact Mass435.10
IUPAC Name[(2R,3R,3aS,6S,6aS)-2-(2-acetamido-6-oxo-1H-purin-7-yl)-6-acetyloxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] acetate
SMILESCC(=O)Nc1nc2ncn([C@@H]3O[C@H]4[C@H](OC(=O)[C@H]4OC(C)=O)[C@H]3OC(C)=O)c2c(=O)[nH]1
InChIInChI=1S/C17H17N5O9/c1-5(23)19-17-20-13-8(14(26)21-17)22(4-18-13)15-11(28-6(2)24)9-10(30-15)12(16(27)31-9)29-7(3)25/h4,9-12,15H,1-3H3,(H2,19,20,21,23,26)/t9-,10-,11+,12-,15+/m0/s1
InChIKeyFZFDHYPNZKTUHT-QKZHPOIUSA-N
XLogP-1.24
TPSA180.80 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.35
LogP ≤ 5-1.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [(2R,3R,3aS,6S,6aS)-2-(2-acetamido-6-oxo-1H-purin-7-yl)-6-acetyloxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,3aS,6S,6aS)-2-(2-acetamido-6-oxo-1H-purin-7-yl)-6-acetyloxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] acetate?
The IUPAC name of [(2R,3R,3aS,6S,6aS)-2-(2-acetamido-6-oxo-1H-purin-7-yl)-6-acetyloxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] acetate (CID 137048396) is [(2R,3R,3aS,6S,6aS)-2-(2-acetamido-6-oxo-1H-purin-7-yl)-6-acetyloxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] acetate.
What is the SMILES notation for [(2R,3R,3aS,6S,6aS)-2-(2-acetamido-6-oxo-1H-purin-7-yl)-6-acetyloxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] acetate?
The canonical SMILES for [(2R,3R,3aS,6S,6aS)-2-(2-acetamido-6-oxo-1H-purin-7-yl)-6-acetyloxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] acetate is CC(=O)Nc1nc2ncn([C@@H]3O[C@H]4[C@H](OC(=O)[C@H]4OC(C)=O)[C@H]3OC(C)=O)c2c(=O)[nH]1.
What is the InChIKey of [(2R,3R,3aS,6S,6aS)-2-(2-acetamido-6-oxo-1H-purin-7-yl)-6-acetyloxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] acetate?
The InChIKey is FZFDHYPNZKTUHT-QKZHPOIUSA-N. The full InChI is InChI=1S/C17H17N5O9/c1-5(23)19-17-20-13-8(14(26)21-17)22(4-18-13)15-11(28-6(2)24)9-10(30-15)12(16(27)31-9)29-7(3)25/h4,9-12,15H,1-3H3,(H2,19,20,21,23,26)/t9-,10-,11+,12-,15+/m0/s1.
What are the key properties of [(2R,3R,3aS,6S,6aS)-2-(2-acetamido-6-oxo-1H-purin-7-yl)-6-acetyloxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] acetate?
[(2R,3R,3aS,6S,6aS)-2-(2-acetamido-6-oxo-1H-purin-7-yl)-6-acetyloxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] acetate has a molecular weight of 435.35 g/mol, XLogP of -1.24, 4 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,3aS,6S,6aS)-2-(2-acetamido-6-oxo-1H-purin-7-yl)-6-acetyloxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] acetate is sourced from PubChem (CID 137048396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).