(2R,3R,4S,5S)-2-[6-(4-chloro-2-fluoroanilino)-2-methoxypurin-9-yl]-5-(3-ethyl-1,2-oxazol-5-yl)oxolane-3,4-diol

C21H20ClFN6O5 — CID 18336816

IUPAC(2R,3R,4S,5S)-2-[6-(4-chloro-2-fluoroanilino)-2-methoxypurin-9-yl]-5-(3-ethyl-1,2-oxazol-5-yl)oxolane-3,4-diol
SMILESCCc1cc([C@H]2O[C@@H](n3cnc4c(Nc5ccc(Cl)cc5F)nc(OC)nc43)[C@H](O)[C@@H]2O)on1
InChIInChI=1S/C21H20ClFN6O5/c1-3-10-7-13(34-28-10)17-15(30)16(31)20(33-17)29-8-24-14-18(26-21(32-2)27-19(14)29)25-12-5-4-9(22)6-11(12)23/h4-8,15-17,20,30-31H,3H2,1-2H3,(H,25,26,27)/t15-,16+,17+,20+/m0/s1
InChIKeyKHKLYPPDHJIXJX-TVKQPGBESA-N
MW490.88 g/mol
LogP2.91
Rot. Bonds6

About (2R,3R,4S,5S)-2-[6-(4-chloro-2-fluoroanilino)-2-methoxypurin-9-yl]-5-(3-ethyl-1,2-oxazol-5-yl)oxolane-3,4-diol

(2R,3R,4S,5S)-2-[6-(4-chloro-2-fluoroanilino)-2-methoxypurin-9-yl]-5-(3-ethyl-1,2-oxazol-5-yl)oxolane-3,4-diol (PubChem CID 18336816) has the molecular formula C21H20ClFN6O5 and a molecular weight of 490.88 g/mol. Its IUPAC name is (2R,3R,4S,5S)-2-[6-(4-chloro-2-fluoroanilino)-2-methoxypurin-9-yl]-5-(3-ethyl-1,2-oxazol-5-yl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5S)-2-[6-(4-chloro-2-fluoroanilino)-2-methoxypurin-9-yl]-5-(3-ethyl-1,2-oxazol-5-yl)oxolane-3,4-diol
PubChem CID18336816
Molecular FormulaC21H20ClFN6O5
Molecular Weight490.88 g/mol
Exact Mass490.12
IUPAC Name(2R,3R,4S,5S)-2-[6-(4-chloro-2-fluoroanilino)-2-methoxypurin-9-yl]-5-(3-ethyl-1,2-oxazol-5-yl)oxolane-3,4-diol
SMILESCCc1cc([C@H]2O[C@@H](n3cnc4c(Nc5ccc(Cl)cc5F)nc(OC)nc43)[C@H](O)[C@@H]2O)on1
InChIInChI=1S/C21H20ClFN6O5/c1-3-10-7-13(34-28-10)17-15(30)16(31)20(33-17)29-8-24-14-18(26-21(32-2)27-19(14)29)25-12-5-4-9(22)6-11(12)23/h4-8,15-17,20,30-31H,3H2,1-2H3,(H,25,26,27)/t15-,16+,17+,20+/m0/s1
InChIKeyKHKLYPPDHJIXJX-TVKQPGBESA-N
XLogP2.91
TPSA140.58 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.88
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze (2R,3R,4S,5S)-2-[6-(4-chloro-2-fluoroanilino)-2-methoxypurin-9-yl]-5-(3-ethyl-1,2-oxazol-5-yl)oxolane-3,4-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S)-2-[6-(4-chloro-2-fluoroanilino)-2-methoxypurin-9-yl]-5-(3-ethyl-1,2-oxazol-5-yl)oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5S)-2-[6-(4-chloro-2-fluoroanilino)-2-methoxypurin-9-yl]-5-(3-ethyl-1,2-oxazol-5-yl)oxolane-3,4-diol (CID 18336816) is (2R,3R,4S,5S)-2-[6-(4-chloro-2-fluoroanilino)-2-methoxypurin-9-yl]-5-(3-ethyl-1,2-oxazol-5-yl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5S)-2-[6-(4-chloro-2-fluoroanilino)-2-methoxypurin-9-yl]-5-(3-ethyl-1,2-oxazol-5-yl)oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5S)-2-[6-(4-chloro-2-fluoroanilino)-2-methoxypurin-9-yl]-5-(3-ethyl-1,2-oxazol-5-yl)oxolane-3,4-diol is CCc1cc([C@H]2O[C@@H](n3cnc4c(Nc5ccc(Cl)cc5F)nc(OC)nc43)[C@H](O)[C@@H]2O)on1.
What is the InChIKey of (2R,3R,4S,5S)-2-[6-(4-chloro-2-fluoroanilino)-2-methoxypurin-9-yl]-5-(3-ethyl-1,2-oxazol-5-yl)oxolane-3,4-diol?
The InChIKey is KHKLYPPDHJIXJX-TVKQPGBESA-N. The full InChI is InChI=1S/C21H20ClFN6O5/c1-3-10-7-13(34-28-10)17-15(30)16(31)20(33-17)29-8-24-14-18(26-21(32-2)27-19(14)29)25-12-5-4-9(22)6-11(12)23/h4-8,15-17,20,30-31H,3H2,1-2H3,(H,25,26,27)/t15-,16+,17+,20+/m0/s1.
What are the key properties of (2R,3R,4S,5S)-2-[6-(4-chloro-2-fluoroanilino)-2-methoxypurin-9-yl]-5-(3-ethyl-1,2-oxazol-5-yl)oxolane-3,4-diol?
(2R,3R,4S,5S)-2-[6-(4-chloro-2-fluoroanilino)-2-methoxypurin-9-yl]-5-(3-ethyl-1,2-oxazol-5-yl)oxolane-3,4-diol has a molecular weight of 490.88 g/mol, XLogP of 2.91, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S)-2-[6-(4-chloro-2-fluoroanilino)-2-methoxypurin-9-yl]-5-(3-ethyl-1,2-oxazol-5-yl)oxolane-3,4-diol is sourced from PubChem (CID 18336816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).