bis((2R,3R,4R,5R)-5-[6-(cyclohexylamino)purin-9-yl]-2-(hydroxymethyl)-4-methoxyoxolan-3-ol);trihydrate

C34H56N10O11 — CID 71351377

IUPACbis((2R,3R,4R,5R)-5-[6-(cyclohexylamino)purin-9-yl]-2-(hydroxymethyl)-4-methoxyoxolan-3-ol);trihydrate
SMILESCO[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(NC3CCCCC3)ncnc21.CO[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(NC3CCCCC3)ncnc21.O.O.O
InChIInChI=1S/2C17H25N5O4.3H2O/c2*1-25-14-13(24)11(7-23)26-17(14)22-9-20-12-15(18-8-19-16(12)22)21-10-5-3-2-4-6-10;;;/h2*8-11,13-14,17,23-24H,2-7H2,1H3,(H,18,19,21);3*1H2/t2*11-,13-,14-,17-;;;/m11.../s1
InChIKeyPQNUNCWWHZHWNC-XLZUVWGRSA-N
MW780.88 g/mol
LogP-0.80
Rot. Bonds10

About bis((2R,3R,4R,5R)-5-[6-(cyclohexylamino)purin-9-yl]-2-(hydroxymethyl)-4-methoxyoxolan-3-ol);trihydrate

bis((2R,3R,4R,5R)-5-[6-(cyclohexylamino)purin-9-yl]-2-(hydroxymethyl)-4-methoxyoxolan-3-ol);trihydrate (PubChem CID 71351377) has the molecular formula C34H56N10O11 and a molecular weight of 780.88 g/mol. Its IUPAC name is bis((2R,3R,4R,5R)-5-[6-(cyclohexylamino)purin-9-yl]-2-(hydroxymethyl)-4-methoxyoxolan-3-ol);trihydrate.

Molecular Properties

Compound Namebis((2R,3R,4R,5R)-5-[6-(cyclohexylamino)purin-9-yl]-2-(hydroxymethyl)-4-methoxyoxolan-3-ol);trihydrate
PubChem CID71351377
Molecular FormulaC34H56N10O11
Molecular Weight780.88 g/mol
Exact Mass780.41
IUPAC Namebis((2R,3R,4R,5R)-5-[6-(cyclohexylamino)purin-9-yl]-2-(hydroxymethyl)-4-methoxyoxolan-3-ol);trihydrate
SMILESCO[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(NC3CCCCC3)ncnc21.CO[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(NC3CCCCC3)ncnc21.O.O.O
InChIInChI=1S/2C17H25N5O4.3H2O/c2*1-25-14-13(24)11(7-23)26-17(14)22-9-20-12-15(18-8-19-16(12)22)21-10-5-3-2-4-6-10;;;/h2*8-11,13-14,17,23-24H,2-7H2,1H3,(H,18,19,21);3*1H2/t2*11-,13-,14-,17-;;;/m11.../s1
InChIKeyPQNUNCWWHZHWNC-XLZUVWGRSA-N
XLogP-0.80
TPSA323.60 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500780.88
LogP ≤ 5-0.80
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

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Related Compounds

(2R,5R)-2-[6-(cyclopentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 56995921
N-[9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]purin-6-yl]acetamide
CID 177270494
[(1R,2R,4R,5R)-4-[6-(cyclopentylamino)purin-9-yl]-3,6-dioxabicyclo[3.1.0]hexan-2-yl]methanol
CID 10543507
(2R,3R,4R,5R)-5-[6-(4-chloroanilino)purin-9-yl]-2-(hydroxymethyl)-4-methoxyoxolan-3-ol
CID 15051918
2-[6-(cyclopentylamino)purin-9-yl]-5-ethyloxolane-3,4-diol
CID 76777733
(2R,3R,4S,5S)-2-[6-(cyclopentylamino)purin-9-yl]-5-(sulfanylmethyl)oxolane-3,4-diol
CID 137454747
N-[9-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]purin-6-yl]benzamide
CID 67084775
N-[9-[(4S)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]purin-6-yl]benzamide
CID 171699416
(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-(cyclopentylamino)purin-9-yl]-5-(methylaminomethyl)oxolane-3,4-diol
CID 71450934
(2R,3R,4R,5S)-4-azido-2-[6-(cyclopentylamino)purin-9-yl]-5-(hydroxymethyl)oxolan-3-ol
CID 10832358
(3R,4S)-2-[6-[[(2R)-2-hydroxycyclopentyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 155694828

Frequently Asked Questions

What is the IUPAC name of bis((2R,3R,4R,5R)-5-[6-(cyclohexylamino)purin-9-yl]-2-(hydroxymethyl)-4-methoxyoxolan-3-ol);trihydrate?
The IUPAC name of bis((2R,3R,4R,5R)-5-[6-(cyclohexylamino)purin-9-yl]-2-(hydroxymethyl)-4-methoxyoxolan-3-ol);trihydrate (CID 71351377) is bis((2R,3R,4R,5R)-5-[6-(cyclohexylamino)purin-9-yl]-2-(hydroxymethyl)-4-methoxyoxolan-3-ol);trihydrate.
What is the SMILES notation for bis((2R,3R,4R,5R)-5-[6-(cyclohexylamino)purin-9-yl]-2-(hydroxymethyl)-4-methoxyoxolan-3-ol);trihydrate?
The canonical SMILES for bis((2R,3R,4R,5R)-5-[6-(cyclohexylamino)purin-9-yl]-2-(hydroxymethyl)-4-methoxyoxolan-3-ol);trihydrate is CO[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(NC3CCCCC3)ncnc21.CO[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(NC3CCCCC3)ncnc21.O.O.O.
What is the InChIKey of bis((2R,3R,4R,5R)-5-[6-(cyclohexylamino)purin-9-yl]-2-(hydroxymethyl)-4-methoxyoxolan-3-ol);trihydrate?
The InChIKey is PQNUNCWWHZHWNC-XLZUVWGRSA-N. The full InChI is InChI=1S/2C17H25N5O4.3H2O/c2*1-25-14-13(24)11(7-23)26-17(14)22-9-20-12-15(18-8-19-16(12)22)21-10-5-3-2-4-6-10;;;/h2*8-11,13-14,17,23-24H,2-7H2,1H3,(H,18,19,21);3*1H2/t2*11-,13-,14-,17-;;;/m11.../s1.
What are the key properties of bis((2R,3R,4R,5R)-5-[6-(cyclohexylamino)purin-9-yl]-2-(hydroxymethyl)-4-methoxyoxolan-3-ol);trihydrate?
bis((2R,3R,4R,5R)-5-[6-(cyclohexylamino)purin-9-yl]-2-(hydroxymethyl)-4-methoxyoxolan-3-ol);trihydrate has a molecular weight of 780.88 g/mol, XLogP of -0.80, 10 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for bis((2R,3R,4R,5R)-5-[6-(cyclohexylamino)purin-9-yl]-2-(hydroxymethyl)-4-methoxyoxolan-3-ol);trihydrate is sourced from PubChem (CID 71351377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).