[(2R,3R,4R)-3,4-dihydroxy-2-methoxy-4-[6-[(E)-2-phenylethenyl]purin-9-yl]butyl] sulfamate

C18H21N5O6S — CID 134379109

IUPAC[(2R,3R,4R)-3,4-dihydroxy-2-methoxy-4-[6-[(E)-2-phenylethenyl]purin-9-yl]butyl] sulfamate
SMILESCO[C@H](COS(N)(=O)=O)[C@@H](O)[C@@H](O)n1cnc2c(/C=C/c3ccccc3)ncnc21
InChIInChI=1S/C18H21N5O6S/c1-28-14(9-29-30(19,26)27)16(24)18(25)23-11-22-15-13(20-10-21-17(15)23)8-7-12-5-3-2-4-6-12/h2-8,10-11,14,16,18,24-25H,9H2,1H3,(H2,19,26,27)/b8-7+/t14-,16-,18-/m1/s1
InChIKeyGHCMDJGMJCTNDC-UCLWYAFGSA-N
MW435.46 g/mol
LogP0.08
Rot. Bonds9

About [(2R,3R,4R)-3,4-dihydroxy-2-methoxy-4-[6-[(E)-2-phenylethenyl]purin-9-yl]butyl] sulfamate

[(2R,3R,4R)-3,4-dihydroxy-2-methoxy-4-[6-[(E)-2-phenylethenyl]purin-9-yl]butyl] sulfamate (PubChem CID 134379109) has the molecular formula C18H21N5O6S and a molecular weight of 435.46 g/mol. Its IUPAC name is [(2R,3R,4R)-3,4-dihydroxy-2-methoxy-4-[6-[(E)-2-phenylethenyl]purin-9-yl]butyl] sulfamate.

Molecular Properties

Compound Name[(2R,3R,4R)-3,4-dihydroxy-2-methoxy-4-[6-[(E)-2-phenylethenyl]purin-9-yl]butyl] sulfamate
PubChem CID134379109
Molecular FormulaC18H21N5O6S
Molecular Weight435.46 g/mol
Exact Mass435.12
IUPAC Name[(2R,3R,4R)-3,4-dihydroxy-2-methoxy-4-[6-[(E)-2-phenylethenyl]purin-9-yl]butyl] sulfamate
SMILESCO[C@H](COS(N)(=O)=O)[C@@H](O)[C@@H](O)n1cnc2c(/C=C/c3ccccc3)ncnc21
InChIInChI=1S/C18H21N5O6S/c1-28-14(9-29-30(19,26)27)16(24)18(25)23-11-22-15-13(20-10-21-17(15)23)8-7-12-5-3-2-4-6-12/h2-8,10-11,14,16,18,24-25H,9H2,1H3,(H2,19,26,27)/b8-7+/t14-,16-,18-/m1/s1
InChIKeyGHCMDJGMJCTNDC-UCLWYAFGSA-N
XLogP0.08
TPSA162.68 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.46
LogP ≤ 50.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze [(2R,3R,4R)-3,4-dihydroxy-2-methoxy-4-[6-[(E)-2-phenylethenyl]purin-9-yl]butyl] sulfamate 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,4R)-3,4-dihydroxy-2-methoxy-4-[6-[(E)-2-phenylethenyl]purin-9-yl]butyl] sulfamate?
The IUPAC name of [(2R,3R,4R)-3,4-dihydroxy-2-methoxy-4-[6-[(E)-2-phenylethenyl]purin-9-yl]butyl] sulfamate (CID 134379109) is [(2R,3R,4R)-3,4-dihydroxy-2-methoxy-4-[6-[(E)-2-phenylethenyl]purin-9-yl]butyl] sulfamate.
What is the SMILES notation for [(2R,3R,4R)-3,4-dihydroxy-2-methoxy-4-[6-[(E)-2-phenylethenyl]purin-9-yl]butyl] sulfamate?
The canonical SMILES for [(2R,3R,4R)-3,4-dihydroxy-2-methoxy-4-[6-[(E)-2-phenylethenyl]purin-9-yl]butyl] sulfamate is CO[C@H](COS(N)(=O)=O)[C@@H](O)[C@@H](O)n1cnc2c(/C=C/c3ccccc3)ncnc21.
What is the InChIKey of [(2R,3R,4R)-3,4-dihydroxy-2-methoxy-4-[6-[(E)-2-phenylethenyl]purin-9-yl]butyl] sulfamate?
The InChIKey is GHCMDJGMJCTNDC-UCLWYAFGSA-N. The full InChI is InChI=1S/C18H21N5O6S/c1-28-14(9-29-30(19,26)27)16(24)18(25)23-11-22-15-13(20-10-21-17(15)23)8-7-12-5-3-2-4-6-12/h2-8,10-11,14,16,18,24-25H,9H2,1H3,(H2,19,26,27)/b8-7+/t14-,16-,18-/m1/s1.
What are the key properties of [(2R,3R,4R)-3,4-dihydroxy-2-methoxy-4-[6-[(E)-2-phenylethenyl]purin-9-yl]butyl] sulfamate?
[(2R,3R,4R)-3,4-dihydroxy-2-methoxy-4-[6-[(E)-2-phenylethenyl]purin-9-yl]butyl] sulfamate has a molecular weight of 435.46 g/mol, XLogP of 0.08, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R)-3,4-dihydroxy-2-methoxy-4-[6-[(E)-2-phenylethenyl]purin-9-yl]butyl] sulfamate is sourced from PubChem (CID 134379109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).