(2S,3R,4S,5R)-2-(6-aminopurin-9-yl)-2-[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-5-(hydroxymethyl)oxolane-3,4-diol

C16H23N5O8 — CID 67336809

IUPAC(2S,3R,4S,5R)-2-(6-aminopurin-9-yl)-2-[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESCO[C@H]1C([C@@]2(n3cnc4c(N)ncnc43)O[C@H](CO)[C@@H](O)[C@H]2O)O[C@H](CO)[C@H]1O
InChIInChI=1S/C16H23N5O8/c1-27-11-9(24)6(2-22)28-13(11)16(12(26)10(25)7(3-23)29-16)21-5-20-8-14(17)18-4-19-15(8)21/h4-7,9-13,22-26H,2-3H2,1H3,(H2,17,18,19)/t6-,7-,9-,10-,11-,12-,13?,16+/m1/s1
InChIKeyOLXQQMWOUWXSQC-UHQGIUQLSA-N
MW413.39 g/mol
LogP-3.69
Rot. Bonds5

About (2S,3R,4S,5R)-2-(6-aminopurin-9-yl)-2-[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-5-(hydroxymethyl)oxolane-3,4-diol

(2S,3R,4S,5R)-2-(6-aminopurin-9-yl)-2-[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 67336809) has the molecular formula C16H23N5O8 and a molecular weight of 413.39 g/mol. Its IUPAC name is (2S,3R,4S,5R)-2-(6-aminopurin-9-yl)-2-[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2S,3R,4S,5R)-2-(6-aminopurin-9-yl)-2-[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID67336809
Molecular FormulaC16H23N5O8
Molecular Weight413.39 g/mol
Exact Mass413.15
IUPAC Name(2S,3R,4S,5R)-2-(6-aminopurin-9-yl)-2-[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESCO[C@H]1C([C@@]2(n3cnc4c(N)ncnc43)O[C@H](CO)[C@@H](O)[C@H]2O)O[C@H](CO)[C@H]1O
InChIInChI=1S/C16H23N5O8/c1-27-11-9(24)6(2-22)28-13(11)16(12(26)10(25)7(3-23)29-16)21-5-20-8-14(17)18-4-19-15(8)21/h4-7,9-13,22-26H,2-3H2,1H3,(H2,17,18,19)/t6-,7-,9-,10-,11-,12-,13?,16+/m1/s1
InChIKeyOLXQQMWOUWXSQC-UHQGIUQLSA-N
XLogP-3.69
TPSA198.46 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500413.39
LogP ≤ 5-3.69
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Analyze (2S,3R,4S,5R)-2-(6-aminopurin-9-yl)-2-[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-5-(hydroxymethyl)oxolane-3,4-diol with MolForge

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Related Compounds

(2R,3R,4R,5R)-2-[(2S,3R,4S,5R)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxane-3,4,5-triol
CID 139896147
(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-5-cyclohexyl-2-(hydroxymethyl)-4-methoxyoxolan-3-ol
CID 140975492
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-2-[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 70017410
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-2-methoxyoxolane-3,4-diol
CID 68646354
(2R,3S,4R,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-2-methyloxolane-3,4-diol
CID 126731683
(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-methoxy-5-methyloxolan-3-ol
CID 139639688
(2R,3S,4S,5R,6R,7R)-7-(6-aminopurin-9-yl)-2-(hydroxymethyl)-6-methoxyoxepane-3,4,5-triol
CID 58940512
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-2-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 70499588
(2S,3R,4S,5R)-2-(6-aminopurin-9-yl)-2-[tert-butyl(dimethyl)silyl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 67570457
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-2-cyclopentyloxy-5-(hydroxymethyl)oxolane-3,4-diol
CID 69298327
(2S,3R,4S,5R)-2-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(hydroxymethyl)-2-[6-(pyrimidin-2-ylamino)purin-9-yl]oxolane-3,4-diol
CID 139946348
(2S,3R,4S,5R)-2-(6-aminopurin-9-yl)-2-[[(2S,3R,4S,5R)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-chloromethyl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 154422167

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R)-2-(6-aminopurin-9-yl)-2-[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2S,3R,4S,5R)-2-(6-aminopurin-9-yl)-2-[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 67336809) is (2S,3R,4S,5R)-2-(6-aminopurin-9-yl)-2-[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2S,3R,4S,5R)-2-(6-aminopurin-9-yl)-2-[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2S,3R,4S,5R)-2-(6-aminopurin-9-yl)-2-[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-5-(hydroxymethyl)oxolane-3,4-diol is CO[C@H]1C([C@@]2(n3cnc4c(N)ncnc43)O[C@H](CO)[C@@H](O)[C@H]2O)O[C@H](CO)[C@H]1O.
What is the InChIKey of (2S,3R,4S,5R)-2-(6-aminopurin-9-yl)-2-[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is OLXQQMWOUWXSQC-UHQGIUQLSA-N. The full InChI is InChI=1S/C16H23N5O8/c1-27-11-9(24)6(2-22)28-13(11)16(12(26)10(25)7(3-23)29-16)21-5-20-8-14(17)18-4-19-15(8)21/h4-7,9-13,22-26H,2-3H2,1H3,(H2,17,18,19)/t6-,7-,9-,10-,11-,12-,13?,16+/m1/s1.
What are the key properties of (2S,3R,4S,5R)-2-(6-aminopurin-9-yl)-2-[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
(2S,3R,4S,5R)-2-(6-aminopurin-9-yl)-2-[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 413.39 g/mol, XLogP of -3.69, 5 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5R)-2-(6-aminopurin-9-yl)-2-[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 67336809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).