(2R,5R)-2-[[(4-amino-2,2-difluorobutyl)-methylamino]methyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol

C15H23F2N7O3 — CID 57042615

IUPAC(2R,5R)-2-[[(4-amino-2,2-difluorobutyl)-methylamino]methyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol
SMILESCN(C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)C(O)C1O)CC(F)(F)CCN
InChIInChI=1S/C15H23F2N7O3/c1-23(5-15(16,17)2-3-18)4-8-10(25)11(26)14(27-8)24-7-22-9-12(19)20-6-21-13(9)24/h6-8,10-11,14,25-26H,2-5,18H2,1H3,(H2,19,20,21)/t8-,10?,11?,14-/m1/s1
InChIKeyXOZZXKQONTZFSA-BUTJNPDOSA-N
MW387.39 g/mol
LogP-1.06
Rot. Bonds7

About (2R,5R)-2-[[(4-amino-2,2-difluorobutyl)-methylamino]methyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol

(2R,5R)-2-[[(4-amino-2,2-difluorobutyl)-methylamino]methyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol (PubChem CID 57042615) has the molecular formula C15H23F2N7O3 and a molecular weight of 387.39 g/mol. Its IUPAC name is (2R,5R)-2-[[(4-amino-2,2-difluorobutyl)-methylamino]methyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,5R)-2-[[(4-amino-2,2-difluorobutyl)-methylamino]methyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol
PubChem CID57042615
Molecular FormulaC15H23F2N7O3
Molecular Weight387.39 g/mol
Exact Mass387.18
IUPAC Name(2R,5R)-2-[[(4-amino-2,2-difluorobutyl)-methylamino]methyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol
SMILESCN(C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)C(O)C1O)CC(F)(F)CCN
InChIInChI=1S/C15H23F2N7O3/c1-23(5-15(16,17)2-3-18)4-8-10(25)11(26)14(27-8)24-7-22-9-12(19)20-6-21-13(9)24/h6-8,10-11,14,25-26H,2-5,18H2,1H3,(H2,19,20,21)/t8-,10?,11?,14-/m1/s1
InChIKeyXOZZXKQONTZFSA-BUTJNPDOSA-N
XLogP-1.06
TPSA148.57 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.39
LogP ≤ 5-1.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze (2R,5R)-2-[[(4-amino-2,2-difluorobutyl)-methylamino]methyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol with MolForge

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

Launch Full Analysis

Related Compounds

(2R,3S,4R)-2-[[3-aminopropyl(methyl)amino]methyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol
CID 46874021
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[methyl(2-methylpropyl)amino]methyl]oxolane-3,4-diol
CID 71404582
(2R,3S,4R,5R)-2-[[[(Z)-4-amino-2-fluorobut-2-enyl]-methylamino]methyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol
CID 14722772
2-amino-4-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butanoic acid
CID 14184914
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[2-(2-methoxyethylamino)ethyl-methylamino]methyl]oxolane-3,4-diol
CID 130214929
(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(bromomethyl)oxolane-3,4-diol
CID 15024543
(2R,3S,5S)-2-(6-aminopurin-9-yl)-5-(sulfanylmethyl)oxolane-3,4-diol
CID 59737005
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(dimethylaminooxymethyl)oxolane-3,4-diol
CID 87919361
3-[[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propanehydrazide;sulfuric acid
CID 66855008
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[methyl-[2-(pyridin-2-ylamino)ethyl]amino]methyl]oxolane-3,4-diol
CID 130214923
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[2-[(4-fluorophenyl)methylamino]ethyl-methylamino]methyl]oxolane-3,4-diol
CID 130214884
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;2-(dimethylamino)propan-2-ol
CID 69018733

Frequently Asked Questions

What is the IUPAC name of (2R,5R)-2-[[(4-amino-2,2-difluorobutyl)-methylamino]methyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol?
The IUPAC name of (2R,5R)-2-[[(4-amino-2,2-difluorobutyl)-methylamino]methyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol (CID 57042615) is (2R,5R)-2-[[(4-amino-2,2-difluorobutyl)-methylamino]methyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol.
What is the SMILES notation for (2R,5R)-2-[[(4-amino-2,2-difluorobutyl)-methylamino]methyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol?
The canonical SMILES for (2R,5R)-2-[[(4-amino-2,2-difluorobutyl)-methylamino]methyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol is CN(C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)C(O)C1O)CC(F)(F)CCN.
What is the InChIKey of (2R,5R)-2-[[(4-amino-2,2-difluorobutyl)-methylamino]methyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol?
The InChIKey is XOZZXKQONTZFSA-BUTJNPDOSA-N. The full InChI is InChI=1S/C15H23F2N7O3/c1-23(5-15(16,17)2-3-18)4-8-10(25)11(26)14(27-8)24-7-22-9-12(19)20-6-21-13(9)24/h6-8,10-11,14,25-26H,2-5,18H2,1H3,(H2,19,20,21)/t8-,10?,11?,14-/m1/s1.
What are the key properties of (2R,5R)-2-[[(4-amino-2,2-difluorobutyl)-methylamino]methyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol?
(2R,5R)-2-[[(4-amino-2,2-difluorobutyl)-methylamino]methyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol has a molecular weight of 387.39 g/mol, XLogP of -1.06, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R)-2-[[(4-amino-2,2-difluorobutyl)-methylamino]methyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol is sourced from PubChem (CID 57042615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).