[(2R,3S,4R,5R)-5-[6-(2-bicyclo[2.2.1]heptanylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl propanoate

C20H27N5O5 — CID 22837735

IUPAC[(2R,3S,4R,5R)-5-[6-(2-bicyclo[2.2.1]heptanylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl propanoate
SMILESCCC(=O)OC[C@H]1O[C@@H](n2cnc3c(NC4CC5CCC4C5)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C20H27N5O5/c1-2-14(26)29-7-13-16(27)17(28)20(30-13)25-9-23-15-18(21-8-22-19(15)25)24-12-6-10-3-4-11(12)5-10/h8-13,16-17,20,27-28H,2-7H2,1H3,(H,21,22,24)/t10?,11?,12?,13-,16-,17-,20-/m1/s1
InChIKeyATSVVZGWQXVJCR-KEXPQQOPSA-N
MW417.47 g/mol
LogP1.00
Rot. Bonds6

About [(2R,3S,4R,5R)-5-[6-(2-bicyclo[2.2.1]heptanylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl propanoate

[(2R,3S,4R,5R)-5-[6-(2-bicyclo[2.2.1]heptanylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl propanoate (PubChem CID 22837735) has the molecular formula C20H27N5O5 and a molecular weight of 417.47 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-[6-(2-bicyclo[2.2.1]heptanylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl propanoate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-5-[6-(2-bicyclo[2.2.1]heptanylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl propanoate
PubChem CID22837735
Molecular FormulaC20H27N5O5
Molecular Weight417.47 g/mol
Exact Mass417.20
IUPAC Name[(2R,3S,4R,5R)-5-[6-(2-bicyclo[2.2.1]heptanylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl propanoate
SMILESCCC(=O)OC[C@H]1O[C@@H](n2cnc3c(NC4CC5CCC4C5)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C20H27N5O5/c1-2-14(26)29-7-13-16(27)17(28)20(30-13)25-9-23-15-18(21-8-22-19(15)25)24-12-6-10-3-4-11(12)5-10/h8-13,16-17,20,27-28H,2-7H2,1H3,(H,21,22,24)/t10?,11?,12?,13-,16-,17-,20-/m1/s1
InChIKeyATSVVZGWQXVJCR-KEXPQQOPSA-N
XLogP1.00
TPSA131.62 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 51.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze [(2R,3S,4R,5R)-5-[6-(2-bicyclo[2.2.1]heptanylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl propanoate with MolForge

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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
(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,3S,4R,5R)-5-(6-acetamidopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl acetate
CID 23278063
(2R,3R,4R,5R)-2-[6-(2-bicyclo[2.2.1]heptanylamino)purin-9-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 44582724
ethyl 3-[[(2R,3S)-3,4-dihydroxy-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolan-2-yl]methoxycarbothioylamino]propanoate
CID 10141539
2-[6-(cyclopentylamino)purin-9-yl]-5-ethyloxolane-3,4-diol
CID 76777733
[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[[(1R,2S)-2-hydroxycyclopentyl]amino]purin-9-yl]oxolan-2-yl]methyl nitrate
CID 59789654
[(2R,3S,4S,5R)-3,4-dihydroxy-5-(6-methoxypurin-9-yl)oxolan-2-yl]methyl butanoate
CID 54316843
[(2R,3S,4R,5R)-5-[6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl hydrogen sulfite
CID 53390268
O-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolan-2-yl]methyl] N-propan-2-ylcarbamothioate
CID 20592028
(2R,3R,4S,5R)-2-[6-(2-adamantylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 54051903
(2R,3R,4S,5R)-2-[6-(6-bicyclo[3.2.0]heptanylamino)purin-9-yl]-5-(prop-2-ynoxymethyl)oxolane-3,4-diol
CID 165345775

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-[6-(2-bicyclo[2.2.1]heptanylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl propanoate?
The IUPAC name of [(2R,3S,4R,5R)-5-[6-(2-bicyclo[2.2.1]heptanylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl propanoate (CID 22837735) is [(2R,3S,4R,5R)-5-[6-(2-bicyclo[2.2.1]heptanylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl propanoate.
What is the SMILES notation for [(2R,3S,4R,5R)-5-[6-(2-bicyclo[2.2.1]heptanylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl propanoate?
The canonical SMILES for [(2R,3S,4R,5R)-5-[6-(2-bicyclo[2.2.1]heptanylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl propanoate is CCC(=O)OC[C@H]1O[C@@H](n2cnc3c(NC4CC5CCC4C5)ncnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of [(2R,3S,4R,5R)-5-[6-(2-bicyclo[2.2.1]heptanylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl propanoate?
The InChIKey is ATSVVZGWQXVJCR-KEXPQQOPSA-N. The full InChI is InChI=1S/C20H27N5O5/c1-2-14(26)29-7-13-16(27)17(28)20(30-13)25-9-23-15-18(21-8-22-19(15)25)24-12-6-10-3-4-11(12)5-10/h8-13,16-17,20,27-28H,2-7H2,1H3,(H,21,22,24)/t10?,11?,12?,13-,16-,17-,20-/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-5-[6-(2-bicyclo[2.2.1]heptanylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl propanoate?
[(2R,3S,4R,5R)-5-[6-(2-bicyclo[2.2.1]heptanylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl propanoate has a molecular weight of 417.47 g/mol, XLogP of 1.00, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-5-[6-(2-bicyclo[2.2.1]heptanylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl propanoate is sourced from PubChem (CID 22837735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).