(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

C18H22N6O6 — CID 66696720

IUPAC(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
SMILESCc1cc(OC[C@H]2O[C@@H](n3cnc4c(NC5CCOC5)ncnc43)[C@H](O)[C@H]2O)no1
InChIInChI=1S/C18H22N6O6/c1-9-4-12(23-30-9)28-6-11-14(25)15(26)18(29-11)24-8-21-13-16(19-7-20-17(13)24)22-10-2-3-27-5-10/h4,7-8,10-11,14-15,18,25-26H,2-3,5-6H2,1H3,(H,19,20,22)/t10?,11-,14+,15-,18-/m1/s1
InChIKeyMCLZIYRGKPLKSW-PZCYAHBXSA-N
MW418.41 g/mol
LogP0.02
Rot. Bonds6

About (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

(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 (PubChem CID 66696720) has the molecular formula C18H22N6O6 and a molecular weight of 418.41 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID66696720
Molecular FormulaC18H22N6O6
Molecular Weight418.41 g/mol
Exact Mass418.16
IUPAC Name(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
SMILESCc1cc(OC[C@H]2O[C@@H](n3cnc4c(NC5CCOC5)ncnc43)[C@H](O)[C@H]2O)no1
InChIInChI=1S/C18H22N6O6/c1-9-4-12(23-30-9)28-6-11-14(25)15(26)18(29-11)24-8-21-13-16(19-7-20-17(13)24)22-10-2-3-27-5-10/h4,7-8,10-11,14-15,18,25-26H,2-3,5-6H2,1H3,(H,19,20,22)/t10?,11-,14+,15-,18-/m1/s1
InChIKeyMCLZIYRGKPLKSW-PZCYAHBXSA-N
XLogP0.02
TPSA149.81 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.41
LogP ≤ 50.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze (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 with MolForge

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Related Compounds

(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
(2R)-2-(hydroxymethyl)-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolane-3,4-diol
CID 134692763
[3,4-dihydroxy-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolan-2-yl]methyl N-methylcarbamate
CID 59960646
(2R,3S,4R,5R)-2-[(2-fluorophenoxy)methyl]-5-[6-[[(3S)-oxolan-3-yl]amino]purin-9-yl]oxolane-3,4-diol
CID 11384911
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
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,3R,4S,5R)-2-(hydroxymethyl)-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolane-3,4-diol;prop-1-en-2-olate
CID 86590484
O-[[3,4-dihydroxy-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolan-2-yl]methyl] N-cyclohexylcarbamothioate
CID 59882873
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
(2R,3R,4S,5R)-2-(1,3-benzoxazol-2-yloxymethyl)-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolane-3,4-diol
CID 66696674
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
1-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolan-2-yl]methyl]-3-methylurea
CID 70012053

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cc(OC[C@H]2O[C@@H](n3cnc4c(NC5CCOC5)ncnc43)[C@H](O)[C@H]2O)no1.
What is the InChIKey of (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?
The InChIKey is MCLZIYRGKPLKSW-PZCYAHBXSA-N. The full InChI is InChI=1S/C18H22N6O6/c1-9-4-12(23-30-9)28-6-11-14(25)15(26)18(29-11)24-8-21-13-16(19-7-20-17(13)24)22-10-2-3-27-5-10/h4,7-8,10-11,14-15,18,25-26H,2-3,5-6H2,1H3,(H,19,20,22)/t10?,11-,14+,15-,18-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 418.41 g/mol, XLogP of 0.02, 6 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 66696720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).