(2R,3R,4S,5R)-2-[6-amino-6-[(4-phenyl-1,3-thiazol-2-yl)methyl]-8H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

C20H22N6O4S — CID 150545063

IUPAC(2R,3R,4S,5R)-2-[6-amino-6-[(4-phenyl-1,3-thiazol-2-yl)methyl]-8H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESNC1(Cc2nc(-c3ccccc3)cs2)N=CN=C2C1=NCN2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C20H22N6O4S/c21-20(6-14-25-12(8-31-14)11-4-2-1-3-5-11)17-18(22-9-24-20)26(10-23-17)19-16(29)15(28)13(7-27)30-19/h1-5,8-9,13,15-16,19,27-29H,6-7,10,21H2/t13-,15-,16-,19-,20?/m1/s1
InChIKeyIGRORVIHFPQRTR-DBGWDLSPSA-N
MW442.50 g/mol
LogP-0.40
Rot. Bonds5

About (2R,3R,4S,5R)-2-[6-amino-6-[(4-phenyl-1,3-thiazol-2-yl)methyl]-8H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

(2R,3R,4S,5R)-2-[6-amino-6-[(4-phenyl-1,3-thiazol-2-yl)methyl]-8H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 150545063) has the molecular formula C20H22N6O4S and a molecular weight of 442.50 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-[6-amino-6-[(4-phenyl-1,3-thiazol-2-yl)methyl]-8H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-[6-amino-6-[(4-phenyl-1,3-thiazol-2-yl)methyl]-8H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID150545063
Molecular FormulaC20H22N6O4S
Molecular Weight442.50 g/mol
Exact Mass442.14
IUPAC Name(2R,3R,4S,5R)-2-[6-amino-6-[(4-phenyl-1,3-thiazol-2-yl)methyl]-8H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESNC1(Cc2nc(-c3ccccc3)cs2)N=CN=C2C1=NCN2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C20H22N6O4S/c21-20(6-14-25-12(8-31-14)11-4-2-1-3-5-11)17-18(22-9-24-20)26(10-23-17)19-16(29)15(28)13(7-27)30-19/h1-5,8-9,13,15-16,19,27-29H,6-7,10,21H2/t13-,15-,16-,19-,20?/m1/s1
InChIKeyIGRORVIHFPQRTR-DBGWDLSPSA-N
XLogP-0.40
TPSA149.15 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.50
LogP ≤ 5-0.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze (2R,3R,4S,5R)-2-[6-amino-6-[(4-phenyl-1,3-thiazol-2-yl)methyl]-8H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol with MolForge

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Related Compounds

(2R,3R,4S,5R)-2-[6-amino-6-[(1R)-1-phenylpropyl]-8H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 154183183
(2R,3R,4S,5R)-2-[6-amino-6-(3-hydroxyphenyl)-8H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 154089917
2-[4-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8H-purin-6-yl]phenyl]acetic acid
CID 151803474
(2R,3R,4R,5R)-5-[6-amino-6-(4-methoxyphenyl)-8H-purin-9-yl]-2-(hydroxymethyl)-4-methoxyoxolan-3-ol
CID 139650701
[6-amino-9-[(2R,3R,4R,5R)-4-deuterio-4-hydroxy-5-(hydroxymethyl)-3-(2-methoxyethoxy)oxolan-2-yl]-8H-purin-6-yl]-phenylmethanone
CID 175775733
1-[6-amino-9-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]-8H-purin-6-yl]ethanone
CID 154519411
(2R,3R,4R,5R)-5-[6-amino-6-(3-aminopropyl)-8H-purin-9-yl]-2-ethyl-4-sulfanyloxolan-3-ol
CID 140520138
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[2-(4-phenyl-1,3-thiazol-2-yl)ethylamino]purin-9-yl]oxolane-3,4-diol
CID 67589331
4,4-dimethyl-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]cyclohexan-1-amine
CID 79827658
[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-hydroxy-6-sulfanyl-8H-purin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 172696550
[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[(6R)-spiro[8H-purine-6,2'-aziridine]-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 176526669
2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methyl-1,8-dihydropurin-6-one
CID 66587063

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-[6-amino-6-[(4-phenyl-1,3-thiazol-2-yl)methyl]-8H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-[6-amino-6-[(4-phenyl-1,3-thiazol-2-yl)methyl]-8H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 150545063) is (2R,3R,4S,5R)-2-[6-amino-6-[(4-phenyl-1,3-thiazol-2-yl)methyl]-8H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-[6-amino-6-[(4-phenyl-1,3-thiazol-2-yl)methyl]-8H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-[6-amino-6-[(4-phenyl-1,3-thiazol-2-yl)methyl]-8H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is NC1(Cc2nc(-c3ccccc3)cs2)N=CN=C2C1=NCN2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4S,5R)-2-[6-amino-6-[(4-phenyl-1,3-thiazol-2-yl)methyl]-8H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is IGRORVIHFPQRTR-DBGWDLSPSA-N. The full InChI is InChI=1S/C20H22N6O4S/c21-20(6-14-25-12(8-31-14)11-4-2-1-3-5-11)17-18(22-9-24-20)26(10-23-17)19-16(29)15(28)13(7-27)30-19/h1-5,8-9,13,15-16,19,27-29H,6-7,10,21H2/t13-,15-,16-,19-,20?/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-[6-amino-6-[(4-phenyl-1,3-thiazol-2-yl)methyl]-8H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
(2R,3R,4S,5R)-2-[6-amino-6-[(4-phenyl-1,3-thiazol-2-yl)methyl]-8H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 442.50 g/mol, XLogP of -0.40, 5 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-[6-amino-6-[(4-phenyl-1,3-thiazol-2-yl)methyl]-8H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 150545063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).