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

C24H26N6O5S — CID 66696785

IUPAC(2R,3S,4R,5R)-2-[6-(oxolan-3-ylamino)purin-9-yl]-5-[(3-phenyl-1,2-oxazol-5-yl)methylsulfanylmethyl]oxolane-3,4-diol
SMILESO[C@@H]1[C@H](O)[C@H](n2cnc3c(NC4CCOC4)ncnc32)O[C@H]1CSCc1cc(-c2ccccc2)no1
InChIInChI=1S/C24H26N6O5S/c31-20-18(11-36-10-16-8-17(29-35-16)14-4-2-1-3-5-14)34-24(21(20)32)30-13-27-19-22(25-12-26-23(19)30)28-15-6-7-33-9-15/h1-5,8,12-13,15,18,20-21,24,31-32H,6-7,9-11H2,(H,25,26,28)/t15?,18-,20-,21-,24+/m0/s1
InChIKeyAFOTXWCGYXAPMF-QEWOBZOASA-N
MW510.58 g/mol
LogP2.23
Rot. Bonds8

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

(2R,3S,4R,5R)-2-[6-(oxolan-3-ylamino)purin-9-yl]-5-[(3-phenyl-1,2-oxazol-5-yl)methylsulfanylmethyl]oxolane-3,4-diol (PubChem CID 66696785) has the molecular formula C24H26N6O5S and a molecular weight of 510.58 g/mol. Its IUPAC name is (2R,3S,4R,5R)-2-[6-(oxolan-3-ylamino)purin-9-yl]-5-[(3-phenyl-1,2-oxazol-5-yl)methylsulfanylmethyl]oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4R,5R)-2-[6-(oxolan-3-ylamino)purin-9-yl]-5-[(3-phenyl-1,2-oxazol-5-yl)methylsulfanylmethyl]oxolane-3,4-diol
PubChem CID66696785
Molecular FormulaC24H26N6O5S
Molecular Weight510.58 g/mol
Exact Mass510.17
IUPAC Name(2R,3S,4R,5R)-2-[6-(oxolan-3-ylamino)purin-9-yl]-5-[(3-phenyl-1,2-oxazol-5-yl)methylsulfanylmethyl]oxolane-3,4-diol
SMILESO[C@@H]1[C@H](O)[C@H](n2cnc3c(NC4CCOC4)ncnc32)O[C@H]1CSCc1cc(-c2ccccc2)no1
InChIInChI=1S/C24H26N6O5S/c31-20-18(11-36-10-16-8-17(29-35-16)14-4-2-1-3-5-14)34-24(21(20)32)30-13-27-19-22(25-12-26-23(19)30)28-15-6-7-33-9-15/h1-5,8,12-13,15,18,20-21,24,31-32H,6-7,9-11H2,(H,25,26,28)/t15?,18-,20-,21-,24+/m0/s1
InChIKeyAFOTXWCGYXAPMF-QEWOBZOASA-N
XLogP2.23
TPSA140.58 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.58
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze (2R,3S,4R,5R)-2-[6-(oxolan-3-ylamino)purin-9-yl]-5-[(3-phenyl-1,2-oxazol-5-yl)methylsulfanylmethyl]oxolane-3,4-diol with MolForge

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Related Compounds

(2S,3S,4R,5R)-2-[(2-fluorophenyl)sulfanylmethyl]-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolane-3,4-diol
CID 44582723
(2R)-2-(hydroxymethyl)-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolane-3,4-diol
CID 134692763
(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,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
(2R,3S,4R,5R)-2-[2-(4-fluorophenyl)ethyl]-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolane-3,4-diol
CID 69467061
(2R,3R,4S,5S)-2-[6-(oxan-4-ylamino)purin-9-yl]-5-(3-phenyl-1,2,4-oxadiazol-5-yl)oxolane-3,4-diol
CID 18336827
(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
(2R,3R,4S,5R)-2-(1,3-benzoxazol-2-yloxymethyl)-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolane-3,4-diol
CID 66696674
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
(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,3S,4R,5R)-2-[[3-(2-chlorophenyl)-1,2-oxazol-5-yl]sulfanylmethyl]-5-[6-(cyclopentylamino)purin-9-yl]oxolane-3,4-diol
CID 91274810
[3,4-dihydroxy-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolan-2-yl]methyl N-methylcarbamate
CID 59960646

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-2-[6-(oxolan-3-ylamino)purin-9-yl]-5-[(3-phenyl-1,2-oxazol-5-yl)methylsulfanylmethyl]oxolane-3,4-diol?
The IUPAC name of (2R,3S,4R,5R)-2-[6-(oxolan-3-ylamino)purin-9-yl]-5-[(3-phenyl-1,2-oxazol-5-yl)methylsulfanylmethyl]oxolane-3,4-diol (CID 66696785) is (2R,3S,4R,5R)-2-[6-(oxolan-3-ylamino)purin-9-yl]-5-[(3-phenyl-1,2-oxazol-5-yl)methylsulfanylmethyl]oxolane-3,4-diol.
What is the SMILES notation for (2R,3S,4R,5R)-2-[6-(oxolan-3-ylamino)purin-9-yl]-5-[(3-phenyl-1,2-oxazol-5-yl)methylsulfanylmethyl]oxolane-3,4-diol?
The canonical SMILES for (2R,3S,4R,5R)-2-[6-(oxolan-3-ylamino)purin-9-yl]-5-[(3-phenyl-1,2-oxazol-5-yl)methylsulfanylmethyl]oxolane-3,4-diol is O[C@@H]1[C@H](O)[C@H](n2cnc3c(NC4CCOC4)ncnc32)O[C@H]1CSCc1cc(-c2ccccc2)no1.
What is the InChIKey of (2R,3S,4R,5R)-2-[6-(oxolan-3-ylamino)purin-9-yl]-5-[(3-phenyl-1,2-oxazol-5-yl)methylsulfanylmethyl]oxolane-3,4-diol?
The InChIKey is AFOTXWCGYXAPMF-QEWOBZOASA-N. The full InChI is InChI=1S/C24H26N6O5S/c31-20-18(11-36-10-16-8-17(29-35-16)14-4-2-1-3-5-14)34-24(21(20)32)30-13-27-19-22(25-12-26-23(19)30)28-15-6-7-33-9-15/h1-5,8,12-13,15,18,20-21,24,31-32H,6-7,9-11H2,(H,25,26,28)/t15?,18-,20-,21-,24+/m0/s1.
What are the key properties of (2R,3S,4R,5R)-2-[6-(oxolan-3-ylamino)purin-9-yl]-5-[(3-phenyl-1,2-oxazol-5-yl)methylsulfanylmethyl]oxolane-3,4-diol?
(2R,3S,4R,5R)-2-[6-(oxolan-3-ylamino)purin-9-yl]-5-[(3-phenyl-1,2-oxazol-5-yl)methylsulfanylmethyl]oxolane-3,4-diol has a molecular weight of 510.58 g/mol, XLogP of 2.23, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R)-2-[6-(oxolan-3-ylamino)purin-9-yl]-5-[(3-phenyl-1,2-oxazol-5-yl)methylsulfanylmethyl]oxolane-3,4-diol is sourced from PubChem (CID 66696785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).