(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

C18H25N5O4 — CID 24905916

IUPAC(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
SMILESC[C@@]1(O)[C@@H](CO)O[C@@H](n2cnc3c(N[C@H]4C[C@H]5CC[C@@H]4C5)ncnc32)[C@@H]1O
InChIInChI=1S/C18H25N5O4/c1-18(26)12(6-24)27-17(14(18)25)23-8-21-13-15(19-7-20-16(13)23)22-11-5-9-2-3-10(11)4-9/h7-12,14,17,24-26H,2-6H2,1H3,(H,19,20,22)/t9-,10+,11-,12+,14-,17+,18+/m0/s1
InChIKeyKBNSRPJFNUFVDB-DEYRFUQYSA-N
MW375.43 g/mol
LogP0.43
Rot. Bonds4

About (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

(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 (PubChem CID 24905916) has the molecular formula C18H25N5O4 and a molecular weight of 375.43 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID24905916
Molecular FormulaC18H25N5O4
Molecular Weight375.43 g/mol
Exact Mass375.19
IUPAC Name(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
SMILESC[C@@]1(O)[C@@H](CO)O[C@@H](n2cnc3c(N[C@H]4C[C@H]5CC[C@@H]4C5)ncnc32)[C@@H]1O
InChIInChI=1S/C18H25N5O4/c1-18(26)12(6-24)27-17(14(18)25)23-8-21-13-15(19-7-20-16(13)23)22-11-5-9-2-3-10(11)4-9/h7-12,14,17,24-26H,2-6H2,1H3,(H,19,20,22)/t9-,10+,11-,12+,14-,17+,18+/m0/s1
InChIKeyKBNSRPJFNUFVDB-DEYRFUQYSA-N
XLogP0.43
TPSA125.55 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 50.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@]1(O)[C@@H](CO)O[C@@H](n2cnc3c(N[C@H]4C[C@H]5CC[C@@H]4C5)ncnc32)[C@@H]1O.
What is the InChIKey of (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?
The InChIKey is KBNSRPJFNUFVDB-DEYRFUQYSA-N. The full InChI is InChI=1S/C18H25N5O4/c1-18(26)12(6-24)27-17(14(18)25)23-8-21-13-15(19-7-20-16(13)23)22-11-5-9-2-3-10(11)4-9/h7-12,14,17,24-26H,2-6H2,1H3,(H,19,20,22)/t9-,10+,11-,12+,14-,17+,18+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 375.43 g/mol, XLogP of 0.43, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 24905916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).