(2R,3R,4S,5R)-2-[1-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethoxy]-5-(hydroxymethyl)oxolane-3,4-diol

C16H23N5O8 — CID 67337440

IUPAC(2R,3R,4S,5R)-2-[1-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethoxy]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESCC(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C16H23N5O8/c1-5(27-16-11(26)8(23)6(2-22)28-16)12-9(24)10(25)15(29-12)21-4-20-7-13(17)18-3-19-14(7)21/h3-6,8-12,15-16,22-26H,2H2,1H3,(H2,17,18,19)/t5?,6-,8-,9+,10-,11-,12-,15-,16-/m1/s1
InChIKeyLGOIXLNLIWXQAN-AGKPOKOUSA-N
MW413.39 g/mol
LogP-3.13
Rot. Bonds5

About (2R,3R,4S,5R)-2-[1-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethoxy]-5-(hydroxymethyl)oxolane-3,4-diol

(2R,3R,4S,5R)-2-[1-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethoxy]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 67337440) has the molecular formula C16H23N5O8 and a molecular weight of 413.39 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-[1-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethoxy]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-[1-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethoxy]-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID67337440
Molecular FormulaC16H23N5O8
Molecular Weight413.39 g/mol
Exact Mass413.15
IUPAC Name(2R,3R,4S,5R)-2-[1-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethoxy]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESCC(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C16H23N5O8/c1-5(27-16-11(26)8(23)6(2-22)28-16)12-9(24)10(25)15(29-12)21-4-20-7-13(17)18-3-19-14(7)21/h3-6,8-12,15-16,22-26H,2H2,1H3,(H2,17,18,19)/t5?,6-,8-,9+,10-,11-,12-,15-,16-/m1/s1
InChIKeyLGOIXLNLIWXQAN-AGKPOKOUSA-N
XLogP-3.13
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 ≤ 5-3.13
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Analyze (2R,3R,4S,5R)-2-[1-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethoxy]-5-(hydroxymethyl)oxolane-3,4-diol with MolForge

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Related Compounds

(3R,4S,5R)-2-[1-[(2S,3S,4R,5R)-5-[6-[amino(methyl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethoxy]-5-(hydroxymethyl)oxolane-3,4-diol
CID 68657320
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 23279550
2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 191
(2S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 163837057
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolane-3,4-diol
CID 123223819
(2R,3R,4S,5R)-2-(6-(15N)azanylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 11129405
2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;hydrochloride
CID 18755237
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;chromium
CID 87862906
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;phosphane
CID 158226828
(2R,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;hydrochloride
CID 68808455
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol azide
CID 89464553
tris((2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol);phosphoric acid
CID 21120502

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-[1-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethoxy]-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-[1-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethoxy]-5-(hydroxymethyl)oxolane-3,4-diol (CID 67337440) is (2R,3R,4S,5R)-2-[1-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethoxy]-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-[1-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethoxy]-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-[1-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethoxy]-5-(hydroxymethyl)oxolane-3,4-diol is CC(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (2R,3R,4S,5R)-2-[1-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethoxy]-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is LGOIXLNLIWXQAN-AGKPOKOUSA-N. The full InChI is InChI=1S/C16H23N5O8/c1-5(27-16-11(26)8(23)6(2-22)28-16)12-9(24)10(25)15(29-12)21-4-20-7-13(17)18-3-19-14(7)21/h3-6,8-12,15-16,22-26H,2H2,1H3,(H2,17,18,19)/t5?,6-,8-,9+,10-,11-,12-,15-,16-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-[1-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethoxy]-5-(hydroxymethyl)oxolane-3,4-diol?
(2R,3R,4S,5R)-2-[1-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethoxy]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 413.39 g/mol, XLogP of -3.13, 5 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-[1-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethoxy]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 67337440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).