(2R,3R,4S,5R)-2-[6-[[(1S,4R)-2-bicyclo[2.2.1]heptanyl]amino]-2-pyrazol-1-ylpurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

C20H25N7O4 — CID 11957097

IUPAC(2R,3R,4S,5R)-2-[6-[[(1S,4R)-2-bicyclo[2.2.1]heptanyl]amino]-2-pyrazol-1-ylpurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESOC[C@H]1O[C@@H](n2cnc3c(NC4C[C@@H]5CC[C@H]4C5)nc(-n4cccn4)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C20H25N7O4/c28-8-13-15(29)16(30)19(31-13)26-9-21-14-17(23-12-7-10-2-3-11(12)6-10)24-20(25-18(14)26)27-5-1-4-22-27/h1,4-5,9-13,15-16,19,28-30H,2-3,6-8H2,(H,23,24,25)/t10-,11+,12?,13-,15-,16-,19-/m1/s1
InChIKeyPDOKWSPMAMHLFU-LDZLFMLZSA-N
MW427.47 g/mol
LogP0.22
Rot. Bonds5

About (2R,3R,4S,5R)-2-[6-[[(1S,4R)-2-bicyclo[2.2.1]heptanyl]amino]-2-pyrazol-1-ylpurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

(2R,3R,4S,5R)-2-[6-[[(1S,4R)-2-bicyclo[2.2.1]heptanyl]amino]-2-pyrazol-1-ylpurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 11957097) has the molecular formula C20H25N7O4 and a molecular weight of 427.47 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-[6-[[(1S,4R)-2-bicyclo[2.2.1]heptanyl]amino]-2-pyrazol-1-ylpurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-[6-[[(1S,4R)-2-bicyclo[2.2.1]heptanyl]amino]-2-pyrazol-1-ylpurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID11957097
Molecular FormulaC20H25N7O4
Molecular Weight427.47 g/mol
Exact Mass427.20
IUPAC Name(2R,3R,4S,5R)-2-[6-[[(1S,4R)-2-bicyclo[2.2.1]heptanyl]amino]-2-pyrazol-1-ylpurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESOC[C@H]1O[C@@H](n2cnc3c(NC4C[C@@H]5CC[C@H]4C5)nc(-n4cccn4)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C20H25N7O4/c28-8-13-15(29)16(30)19(31-13)26-9-21-14-17(23-12-7-10-2-3-11(12)6-10)24-20(25-18(14)26)27-5-1-4-22-27/h1,4-5,9-13,15-16,19,28-30H,2-3,6-8H2,(H,23,24,25)/t10-,11+,12?,13-,15-,16-,19-/m1/s1
InChIKeyPDOKWSPMAMHLFU-LDZLFMLZSA-N
XLogP0.22
TPSA143.37 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.47
LogP ≤ 50.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze (2R,3R,4S,5R)-2-[6-[[(1S,4R)-2-bicyclo[2.2.1]heptanyl]amino]-2-pyrazol-1-ylpurin-9-yl]-5-(hydroxymethyl)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,3R,4S,5R)-2-[6-[[(2S,4R)-2-bicyclo[2.2.1]heptanyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 71454442
5-[6-(2-bicyclo[2.2.1]heptanylamino)-9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]-1H-pyrazole-4-carboxylic acid
CID 69287634
(2R,3R,4S,5R)-2-[2,6-bis(cyclopropylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 44585168
(2R,3S,4R,5R)-5-[6-[[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]amino]purin-9-yl]-2-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 24905916
(2R,5R)-2-[6-[(3-hydroxycyclopentyl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 57054435
N-[1-[9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[[(1R,2R)-2-hydroxycyclopentyl]amino]purin-2-yl]pyrazol-4-yl]-N-methylformamide
CID 87600092
[(2R,3S,4R,5R)-5-[6-(2-bicyclo[2.2.1]heptanylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl propanoate
CID 22837735
(2S,3S,4S,5R)-2-[2-chloro-6-(cyclopentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 6604903
2-[2-chloro-6-(cyclopentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 1547
(2R,3R,4S,5R)-2-[2,6-bis(cycloheptylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 44585185
(3R,4S,5R)-2-[2-amino-6-(cyclopentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 46874172
(2R,3R,4S,5R)-2-[6-(2-adamantylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 54051903

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-[6-[[(1S,4R)-2-bicyclo[2.2.1]heptanyl]amino]-2-pyrazol-1-ylpurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-[6-[[(1S,4R)-2-bicyclo[2.2.1]heptanyl]amino]-2-pyrazol-1-ylpurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 11957097) is (2R,3R,4S,5R)-2-[6-[[(1S,4R)-2-bicyclo[2.2.1]heptanyl]amino]-2-pyrazol-1-ylpurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-[6-[[(1S,4R)-2-bicyclo[2.2.1]heptanyl]amino]-2-pyrazol-1-ylpurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-[6-[[(1S,4R)-2-bicyclo[2.2.1]heptanyl]amino]-2-pyrazol-1-ylpurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is OC[C@H]1O[C@@H](n2cnc3c(NC4C[C@@H]5CC[C@H]4C5)nc(-n4cccn4)nc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (2R,3R,4S,5R)-2-[6-[[(1S,4R)-2-bicyclo[2.2.1]heptanyl]amino]-2-pyrazol-1-ylpurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is PDOKWSPMAMHLFU-LDZLFMLZSA-N. The full InChI is InChI=1S/C20H25N7O4/c28-8-13-15(29)16(30)19(31-13)26-9-21-14-17(23-12-7-10-2-3-11(12)6-10)24-20(25-18(14)26)27-5-1-4-22-27/h1,4-5,9-13,15-16,19,28-30H,2-3,6-8H2,(H,23,24,25)/t10-,11+,12?,13-,15-,16-,19-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-[6-[[(1S,4R)-2-bicyclo[2.2.1]heptanyl]amino]-2-pyrazol-1-ylpurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
(2R,3R,4S,5R)-2-[6-[[(1S,4R)-2-bicyclo[2.2.1]heptanyl]amino]-2-pyrazol-1-ylpurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 427.47 g/mol, XLogP of 0.22, 5 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-[6-[[(1S,4R)-2-bicyclo[2.2.1]heptanyl]amino]-2-pyrazol-1-ylpurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 11957097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).