(2R,3R,4S,5R)-2-(1,3-benzoxazol-2-yloxymethyl)-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolane-3,4-diol

C21H22N6O6 — CID 66696674

IUPAC(2R,3R,4S,5R)-2-(1,3-benzoxazol-2-yloxymethyl)-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolane-3,4-diol
SMILESO[C@@H]1[C@H](O)[C@H](n2cnc3c(NC4CCOC4)ncnc32)O[C@@H]1COc1nc2ccccc2o1
InChIInChI=1S/C21H22N6O6/c28-16-14(8-31-21-26-12-3-1-2-4-13(12)33-21)32-20(17(16)29)27-10-24-15-18(22-9-23-19(15)27)25-11-5-6-30-7-11/h1-4,9-11,14,16-17,20,28-29H,5-8H2,(H,22,23,25)/t11?,14-,16+,17+,20-/m1/s1
InChIKeyOFZVBUMQVGERRN-AWBXVKTHSA-N
MW454.44 g/mol
LogP0.87
Rot. Bonds6

About (2R,3R,4S,5R)-2-(1,3-benzoxazol-2-yloxymethyl)-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolane-3,4-diol

(2R,3R,4S,5R)-2-(1,3-benzoxazol-2-yloxymethyl)-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolane-3,4-diol (PubChem CID 66696674) has the molecular formula C21H22N6O6 and a molecular weight of 454.44 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-(1,3-benzoxazol-2-yloxymethyl)-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-(1,3-benzoxazol-2-yloxymethyl)-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolane-3,4-diol
PubChem CID66696674
Molecular FormulaC21H22N6O6
Molecular Weight454.44 g/mol
Exact Mass454.16
IUPAC Name(2R,3R,4S,5R)-2-(1,3-benzoxazol-2-yloxymethyl)-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolane-3,4-diol
SMILESO[C@@H]1[C@H](O)[C@H](n2cnc3c(NC4CCOC4)ncnc32)O[C@@H]1COc1nc2ccccc2o1
InChIInChI=1S/C21H22N6O6/c28-16-14(8-31-21-26-12-3-1-2-4-13(12)33-21)32-20(17(16)29)27-10-24-15-18(22-9-23-19(15)27)25-11-5-6-30-7-11/h1-4,9-11,14,16-17,20,28-29H,5-8H2,(H,22,23,25)/t11?,14-,16+,17+,20-/m1/s1
InChIKeyOFZVBUMQVGERRN-AWBXVKTHSA-N
XLogP0.87
TPSA149.81 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.44
LogP ≤ 50.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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Related Compounds

(2R,3S,4R,5R)-2-[(2-fluorophenoxy)methyl]-5-[6-[[(3S)-oxolan-3-yl]amino]purin-9-yl]oxolane-3,4-diol
CID 11384911
(2R)-2-(hydroxymethyl)-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolane-3,4-diol
CID 134692763
(2R,3S,4R,5R)-2-[[deuterio(tritio)methoxy]methyl]-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolane-3,4-diol
CID 59070007
O-[[(2R,3S,4R)-3,4-dihydroxy-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolan-2-yl]methyl] N-cyclohexylcarbamothioate
CID 10162723
O-[[3,4-dihydroxy-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolan-2-yl]methyl] N-cyclohexylcarbamothioate
CID 59882873
[3,4-dihydroxy-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolan-2-yl]methyl N-methylcarbamate
CID 59960646
(2R,3R,4R,5R)-2-[(5-methyl-1,2-oxazol-3-yl)oxymethyl]-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolane-3,4-diol
CID 66696720
O-[[(2R,3S,4R)-3,4-dihydroxy-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolan-2-yl]methyl] N-cyclobutylcarbamothioate
CID 10204270
(2R,3S,4R,5R)-2-[2-(4-fluorophenyl)ethyl]-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolane-3,4-diol
CID 69467061
(2S,3S,4R,5R)-2-[(2-fluorophenyl)sulfanylmethyl]-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolane-3,4-diol
CID 44582723
2-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolan-2-yl]methoxycarbonylamino]acetic acid
CID 20592011
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

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-(1,3-benzoxazol-2-yloxymethyl)-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-(1,3-benzoxazol-2-yloxymethyl)-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolane-3,4-diol (CID 66696674) is (2R,3R,4S,5R)-2-(1,3-benzoxazol-2-yloxymethyl)-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-(1,3-benzoxazol-2-yloxymethyl)-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-(1,3-benzoxazol-2-yloxymethyl)-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolane-3,4-diol is O[C@@H]1[C@H](O)[C@H](n2cnc3c(NC4CCOC4)ncnc32)O[C@@H]1COc1nc2ccccc2o1.
What is the InChIKey of (2R,3R,4S,5R)-2-(1,3-benzoxazol-2-yloxymethyl)-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolane-3,4-diol?
The InChIKey is OFZVBUMQVGERRN-AWBXVKTHSA-N. The full InChI is InChI=1S/C21H22N6O6/c28-16-14(8-31-21-26-12-3-1-2-4-13(12)33-21)32-20(17(16)29)27-10-24-15-18(22-9-23-19(15)27)25-11-5-6-30-7-11/h1-4,9-11,14,16-17,20,28-29H,5-8H2,(H,22,23,25)/t11?,14-,16+,17+,20-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-(1,3-benzoxazol-2-yloxymethyl)-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolane-3,4-diol?
(2R,3R,4S,5R)-2-(1,3-benzoxazol-2-yloxymethyl)-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolane-3,4-diol has a molecular weight of 454.44 g/mol, XLogP of 0.87, 6 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-(1,3-benzoxazol-2-yloxymethyl)-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolane-3,4-diol is sourced from PubChem (CID 66696674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).